1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495
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##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# Copyright International Union of Crystallography #
# #
##############################################################################
data_I
_audit_creation_method SHELXL97
_chemical_name_systematic
;
1-Acetyl-5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-pyrazoline
;
_chomical_name_comon ?
_chemical_formula_moyety 'C17 H14 Cl F N2 O'
_chemical_formula_summ 'C17 H14 Cl F N2 O'
_chemical_formula_iupac 'C17 H14 Cl F N2 O'
_chemical_formula_weight 316.75
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 6.119(2)
_cell_length_b 12.696(5)
_cell_length_c 19.812(7)
_cell_angle_alpha 90.00
_cell_angle_beta 97.549(7)
_cell_angle_gamma 90.00
_cell_volume 1525.8(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 2140
_cell_measurement_theta_min 2.62
_cell_measurement_theta_max 24.61
_cell_measurement_temperature 294(2)
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.18
_exptl_crystal_density_diffrn 1.379
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 656
_exptl_absorpt_coefficient_mu 0.264
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 1997)'
_exptl_absorpt_correction_T_min 0.9251
_exptl_absorpt_correction_T_max 0.9541
_exptl_special_details
;
;
_diffrn_ambient_temperature 294(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART CCD area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 8612
_diffrn_reflns_av_R_equivalents 0.0386
_diffrn_reflns_av_sigmaI/netI 0.0467
_diffrn_reflns_theta_min 1.91
_diffrn_reflns_theta_max 26.40
_diffrn_reflns_theta_full 26.40
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 24
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_refine_special_details
;
;
_reflns_number_total 3118
_reflns_number_gt 1772
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0883
_refine_ls_R_factor_gt 0.0406
_refine_ls_wR_factor_gt 0.0982
_refine_ls_wR_factor_ref 0.1177
_refine_ls_goodness_of_fit_ref 1.009
_refine_ls_restrained_S_all 1.009
_refine_ls_number_reflns 3118
_refine_ls_number_parameters 201
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.175
_refine_diff_density_min -0.187
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef 0.020(2)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl' 'Cl' 0.1484 0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Co' 'Co' 0.3494 0.9721
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'SMART (Bruker, 1997)'
_computing_cell_refinement 'SMART'
_computing_data_reduction 'SAINT (Bruker, 1997)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics 'SHELXTL (Bruker, 1997)'
_computing_publication_material 'SHELXTL'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.46496(13) 0.79746(6) 1.05071(3) 0.0924(3) Uani d . 1 . .
F F1 1.0807(2) 1.16308(11) 0.53975(7) 0.0889(5) Uani d . 1 . .
O O1 -0.1341(2) 0.86440(13) 0.75617(7) 0.0690(5) Uani d . 1 . .
N N1 0.3123(3) 0.95275(13) 0.67707(7) 0.0488(4) Uani d . 1 . .
N N2 0.1687(3) 0.93816(13) 0.72473(8) 0.0523(4) Uani d . 1 . .
C C1 0.6290(3) 1.01792(17) 0.59328(11) 0.0591(6) Uani d . 1 . .
H H1 0.5370 0.9620 0.5784 0.071 Uiso calc R 1 . .
C C2 0.7878(4) 1.05008(19) 0.55433(11) 0.0666(6) Uani d . 1 . .
H H2 0.8021 1.0175 0.5131 0.080 Uiso calc R 1 . .
C C3 0.9241(3) 1.13142(17) 0.57817(11) 0.0573(6) Uani d . 1 . .
C C4 0.9092(4) 1.18208(16) 0.63748(11) 0.0567(6) Uani d . 1 . .
H H4 1.0054 1.2365 0.6524 0.068 Uiso calc R 1 . .
C C5 0.7459(4) 1.15006(16) 0.67525(10) 0.0542(5) Uani d . 1 . .
H H5 0.7309 1.1848 0.7157 0.065 Uiso calc R 1 . .
C C6 0.6042(3) 1.06763(14) 0.65427(9) 0.0439(5) Uani d . 1 . .
C C7 0.4344(3) 1.03316(15) 0.69482(9) 0.0455(5) Uani d . 1 . .
C C8 0.3831(4) 1.08576(16) 0.75874(10) 0.0603(6) Uani d . 1 . .
H H8A 0.3284 1.1567 0.7495 0.072 Uiso calc R 1 . .
H H8B 0.5124 1.0885 0.7927 0.072 Uiso calc R 1 . .
C C9 0.2040(3) 1.01474(16) 0.78218(9) 0.0546(5) Uani d . 1 . .
H H9 0.0693 1.0557 0.7842 0.066 Uiso calc R 1 . .
C C10 0.2708(3) 0.96009(15) 0.84960(9) 0.0462(5) Uani d . 1 . .
C C11 0.4696(3) 0.90717(16) 0.86257(10) 0.0556(6) Uani d . 1 . .
H H11 0.5636 0.9047 0.8293 0.067 Uiso calc R 1 . .
C C12 0.5300(3) 0.85781(17) 0.92453(11) 0.0607(6) Uani d . 1 . .
H H12 0.6637 0.8222 0.9328 0.073 Uiso calc R 1 . .
C C13 0.3924(4) 0.86164(16) 0.97335(10) 0.0560(6) Uani d . 1 . .
C C14 0.1938(4) 0.91274(17) 0.96180(10) 0.0594(6) Uani d . 1 . .
H H14 0.0996 0.9141 0.9950 0.071 Uiso calc R 1 . .
C C15 0.1358(4) 0.96230(15) 0.89971(10) 0.0547(5) Uani d . 1 . .
H H15 0.0022 0.9979 0.8918 0.066 Uiso calc R 1 . .
C C16 -0.0015(4) 0.86924(17) 0.71540(10) 0.0538(5) Uani d . 1 . .
C C17 -0.0119(4) 0.79917(18) 0.65383(11) 0.0720(7) Uani d . 1 . .
H H17A -0.1343 0.7517 0.6531 0.108 Uiso calc R 1 . .
H H17B 0.1224 0.7595 0.6557 0.108 Uiso calc R 1 . .
H H17C -0.0305 0.8416 0.6134 0.108 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.1183(6) 0.0944(5) 0.0577(4) 0.0057(4) -0.0134(4) 0.0154(3)
F1 0.0825(10) 0.0916(10) 0.1008(10) -0.0281(8) 0.0424(8) -0.0127(8)
O1 0.0519(9) 0.0935(12) 0.0635(9) 0.0003(8) 0.0145(8) 0.0197(8)
N1 0.0471(10) 0.0571(11) 0.0429(9) -0.0030(9) 0.0080(7) 0.0010(8)
N2 0.0560(11) 0.0601(11) 0.0424(9) -0.0064(9) 0.0124(8) -0.0005(8)
C1 0.0533(13) 0.0616(14) 0.0633(13) -0.0117(11) 0.0116(11) -0.0147(11)
C2 0.0632(15) 0.0758(15) 0.0644(14) -0.0132(13) 0.0217(12) -0.0195(12)
C3 0.0512(13) 0.0563(13) 0.0674(14) -0.0066(11) 0.0191(11) 0.0036(11)
C4 0.0633(14) 0.0476(12) 0.0582(13) -0.0109(11) 0.0039(11) 0.0018(10)
C5 0.0707(14) 0.0454(12) 0.0452(11) -0.0028(11) 0.0028(10) 0.0005(9)
C6 0.0472(12) 0.0409(11) 0.0426(10) 0.0020(9) 0.0024(9) 0.0020(9)
C7 0.0497(12) 0.0436(11) 0.0419(10) 0.0028(10) 0.0014(9) 0.0012(9)
C8 0.0827(16) 0.0483(12) 0.0515(12) -0.0028(11) 0.0145(11) -0.0008(10)
C9 0.0608(14) 0.0549(13) 0.0497(12) 0.0078(11) 0.0129(10) 0.0007(10)
C10 0.0491(12) 0.0481(12) 0.0425(11) 0.0048(10) 0.0102(9) -0.0054(9)
C11 0.0499(13) 0.0634(14) 0.0563(13) 0.0035(11) 0.0173(10) -0.0014(10)
C12 0.0488(13) 0.0637(14) 0.0674(14) 0.0082(11) -0.0006(11) -0.0018(11)
C13 0.0660(14) 0.0551(13) 0.0448(11) -0.0006(11) -0.0007(11) -0.0031(9)
C14 0.0701(15) 0.0661(14) 0.0448(12) 0.0089(12) 0.0189(11) -0.0045(10)
C15 0.0557(13) 0.0589(13) 0.0512(12) 0.0156(11) 0.0136(10) -0.0038(10)
C16 0.0465(12) 0.0641(14) 0.0491(12) -0.0008(11) -0.0002(10) 0.0149(10)
C17 0.0760(16) 0.0773(16) 0.0598(13) -0.0233(13) -0.0018(12) 0.0014(12)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C13 . 1.741(2) ?
F1 C3 . 1.361(2) ?
O1 C16 . 1.219(2) ?
N1 C7 . 1.287(2) ?
N1 N2 . 1.384(2) ?
N2 C16 . 1.354(3) ?
N2 C9 . 1.491(2) ?
C1 C2 . 1.380(3) ?
C1 C6 . 1.389(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.371(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.353(3) ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.461(3) ?
C7 C8 . 1.501(3) ?
C8 C9 . 1.537(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.513(3) ?
C9 H9 . 0.9800 ?
C10 C15 . 1.373(3) ?
C10 C11 . 1.384(3) ?
C11 C12 . 1.385(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.364(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.370(3) ?
C14 C15 . 1.386(3) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.504(3) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 N1 N2 . . 108.53(16) ?
C16 N2 N1 . . 122.63(17) ?
C16 N2 C9 . . 123.86(18) ?
N1 N2 C9 . . 113.09(15) ?
C2 C1 C6 . . 121.18(19) ?
C2 C1 H1 . . 119.4 ?
C6 C1 H1 . . 119.4 ?
C3 C2 C1 . . 118.1(2) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C4 C3 F1 . . 118.55(19) ?
C4 C3 C2 . . 123.4(2) ?
F1 C3 C2 . . 118.1(2) ?
C3 C4 C5 . . 117.70(19) ?
C3 C4 H4 . . 121.1 ?
C5 C4 H4 . . 121.1 ?
C4 C5 C6 . . 121.75(19) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C5 C6 C1 . . 117.88(19) ?
C5 C6 C7 . . 121.51(17) ?
C1 C6 C7 . . 120.61(17) ?
N1 C7 C6 . . 121.12(17) ?
N1 C7 C8 . . 113.89(18) ?
C6 C7 C8 . . 124.99(17) ?
C7 C8 C9 . . 103.33(16) ?
C7 C8 H8A . . 111.1 ?
C9 C8 H8A . . 111.1 ?
C7 C8 H8B . . 111.1 ?
C9 C8 H8B . . 111.1 ?
H8A C8 H8B . . 109.1 ?
N2 C9 C10 . . 111.73(16) ?
N2 C9 C8 . . 100.92(15) ?
C10 C9 C8 . . 114.54(17) ?
N2 C9 H9 . . 109.8 ?
C10 C9 H9 . . 109.8 ?
C8 C9 H9 . . 109.8 ?
C15 C10 C11 . . 118.24(18) ?
C15 C10 C9 . . 120.74(18) ?
C11 C10 C9 . . 121.02(18) ?
C10 C11 C12 . . 120.7(2) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 119.6(2) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 121.01(19) ?
C12 C13 Cl1 . . 119.85(17) ?
C14 C13 Cl1 . . 119.11(18) ?
C13 C14 C15 . . 118.8(2) ?
C13 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
C10 C15 C14 . . 121.65(19) ?
C10 C15 H15 . . 119.2 ?
C14 C15 H15 . . 119.2 ?
O1 C16 N2 . . 120.6(2) ?
O1 C16 C17 . . 123.1(2) ?
N2 C16 C17 . . 116.3(2) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 N2 C16 . . . . 170.40(17) ?
C7 N1 N2 C9 . . . . -2.4(2) ?
C6 C1 C2 C3 . . . . 1.3(3) ?
C1 C2 C3 C4 . . . . -0.6(3) ?
C1 C2 C3 F1 . . . . 180.0(2) ?
F1 C3 C4 C5 . . . . 178.77(18) ?
C2 C3 C4 C5 . . . . -0.7(3) ?
C3 C4 C5 C6 . . . . 1.3(3) ?
C4 C5 C6 C1 . . . . -0.6(3) ?
C4 C5 C6 C7 . . . . 179.04(18) ?
C2 C1 C6 C5 . . . . -0.7(3) ?
C2 C1 C6 C7 . . . . 179.64(19) ?
N2 N1 C7 C6 . . . . 179.59(15) ?
N2 N1 C7 C8 . . . . -1.0(2) ?
C5 C6 C7 N1 . . . . -175.86(17) ?
C1 C6 C7 N1 . . . . 3.8(3) ?
C5 C6 C7 C8 . . . . 4.8(3) ?
C1 C6 C7 C8 . . . . -175.57(19) ?
N1 C7 C8 C9 . . . . 3.8(2) ?
C6 C7 C8 C9 . . . . -176.84(17) ?
C16 N2 C9 C10 . . . . 69.6(2) ?
N1 N2 C9 C10 . . . . -117.65(18) ?
C16 N2 C9 C8 . . . . -168.22(18) ?
N1 N2 C9 C8 . . . . 4.5(2) ?
C7 C8 C9 N2 . . . . -4.54(19) ?
C7 C8 C9 C10 . . . . 115.63(18) ?
N2 C9 C10 C15 . . . . -114.9(2) ?
C8 C9 C10 C15 . . . . 131.2(2) ?
N2 C9 C10 C11 . . . . 65.5(2) ?
C8 C9 C10 C11 . . . . -48.4(3) ?
C15 C10 C11 C12 . . . . 0.0(3) ?
C9 C10 C11 C12 . . . . 179.66(18) ?
C10 C11 C12 C13 . . . . -0.2(3) ?
C11 C12 C13 C14 . . . . 0.7(3) ?
C11 C12 C13 Cl1 . . . . 178.69(16) ?
C12 C13 C14 C15 . . . . -1.0(3) ?
Cl1 C13 C14 C15 . . . . -179.05(16) ?
C11 C10 C15 C14 . . . . -0.4(3) ?
C9 C10 C15 C14 . . . . 179.98(18) ?
C13 C14 C15 C10 . . . . 0.9(3) ?
N1 N2 C16 O1 . . . . -174.42(17) ?
C9 N2 C16 O1 . . . . -2.4(3) ?
N1 N2 C16 C17 . . . . 7.0(3) ?
C9 N2 C16 C17 . . . . 179.07(17) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4 O1 2_656 0.9303 2.4826 3.306(3) 147.61
C11 H11 O1 1_655 0.9305 2.5469 3.459(3) 166.51
data_global
_journal_date_recd_electronic 2007-03-20
_journal_date_accepted 2007-03-30
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2007
_journal_volume 63
_journal_issue 5
_journal_page_first o2620
_journal_page_last o2621
_journal_paper_category EO
_journal_coeditor_code AT2246
_publ_contact_author_name 'Professor Fang-Fang Jian'
_publ_contact_author_address
;
New Materials and Function Coordination Chemistry Laboratory
Qingdao University of Science and Technology
Qingdao 266042
People's Republic of China
;
_publ_contact_author_email ffj2003@163169.net
_publ_contact_author_fax '86-0532-84023606'
_publ_contact_author_phone '86-0532-84023606'
_publ_section_title
;
1-Acetyl-5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-pyrazoline
;
loop_
_publ_author_name
_publ_author_address
'Huan-Mei Guo'
;
Department of Chemistry
Weifang College
Weifang 261061
People's Republic of China
;
'Fang-Fang Jian'
;
New Materials and Function Coordination Chemistry Laboratory
Qingdao University of Science and Technology
Qingdao 266042
People's Republic of China
;
'Pu-Su Zhao'
;
New Materials and Function Coordination Chemistry Laboratory
Qingdao University of Science and Technology
Qingdao 266042
People's Republic of China
;
'Li-Min Li'
;
Department of Chemistry
Weifang College
Weifang 261061
People's Republic of China
;
'Qian Wu'
;
Department of Chemistry
Weifang College
Weifang 261061
People's Republic of China
;
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