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
|
#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006465
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 1299
_journal_page_last 1301
_publ_section_title
;
Isoalangidiol Monoacetate, a Triterpene Alcohol
;
loop_
_publ_author_name
'Bhattacharyya, Kinkini'
'Chaudhuri, Siddhartha'
'Achari, Basudeb'
'Mazumdar, Biswanath'
'Mazumdar, Sunil Kumar'
_chemical_name_common 'Isoalangidiol monoacetate'
_chemical_formula_sum 'C32 H54 O3'
_chemical_formula_weight 486.75
_chemical_melting_point 215\%
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
_cell_length_a 12.201(2)
_cell_length_b 12.8625(14)
_cell_length_c 18.571(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 2914.4(7)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.109
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs .0525
_refine_ls_wR_factor_obs .1353
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 -.2774(3) -.1129(4) .4225(3) .0566(12) Uani d . 1 . C
H1A -.2966(3) -.0538(4) .3926(3) .074(2) Uiso calc R 1 . H
H1B -.2798(3) -.1746(4) .3925(3) .074(2) Uiso calc R 1 . H
C2 -.3625(4) -.1238(4) .4825(3) .0674(14) Uani d . 1 . C
H2A -.4348(4) -.1297(4) .4611(3) .074(2) Uiso calc R 1 . H
H2B -.3483(4) -.1872(4) .5091(3) .074(2) Uiso calc R 1 . H
C3 -.3617(4) -.0333(4) .5339(3) .0615(12) Uani d . 1 . C
H3 -.4131(4) -.0475(4) .5733(3) .074(2) Uiso calc R 1 . H
C4 -.2484(4) -.0094(4) .5659(2) .0617(12) Uani d . 1 . C
C5 -.1621(3) -.0050(3) .5039(2) .0476(10) Uani d . 1 . C
H5 -.1851(3) .0541(3) .4742(2) .074(2) Uiso calc R 1 . H
C6 -.0465(3) .0228(4) .5281(2) .0570(12) Uani d . 1 . C
H6A -.0499(3) .0782(4) .5635(2) .074(2) Uiso calc R 1 . H
H6B -.0129(3) -.0373(4) .5508(2) .074(2) Uiso calc R 1 . H
C7 .0236(3) .0575(3) .4647(2) .0491(10) Uani d . 1 . C
H7A .0968(3) .0731(3) .4821(2) .074(2) Uiso calc R 1 . H
H7B -.0070(3) .1212(3) .4453(2) .074(2) Uiso calc R 1 . H
C8 .0321(3) -.0230(3) .4039(2) .0417(9) Uani d . 1 . C
C9 -.0860(3) -.0637(3) .3859(2) .0435(9) Uani d . 1 . C
H9 -.1238(3) -.0028(3) .3661(2) .074(2) Uiso calc R 1 . H
C10 -.1599(3) -.0983(3) .4510(2) .0491(11) Uani d . 1 . C
C11 -.0828(4) -.1412(3) .3231(3) .0582(12) Uani d . 1 . C
H11A -.0434(4) -.2031(3) .3379(3) .074(2) Uiso calc R 1 . H
H11B -.1571(4) -.1615(3) .3108(3) .074(2) Uiso calc R 1 . H
C12 -.0279(3) -.0950(3) .2576(2) .0542(11) Uani d . 1 . C
H12A -.0719(3) -.0376(3) .2400(2) .074(2) Uiso calc R 1 . H
H12B -.0247(3) -.1472(3) .2200(2) .074(2) Uiso calc R 1 . H
C13 .0874(3) -.0563(3) .2732(2) .0437(9) Uani d . 1 . C
H13 .1262(3) -.1155(3) .2944(2) .074(2) Uiso calc R 1 . H
C14 .0832(3) .0283(3) .3334(2) .0392(9) Uani d . 1 . C
C15 .2008(3) .0685(3) .3473(2) .0463(10) Uani d . 1 . C
H15A .1978(3) .1264(3) .3806(2) .074(2) Uiso calc R 1 . H
H15B .2436(3) .0137(3) .3696(2) .074(2) Uiso calc R 1 . H
C16 .2572(3) .1031(3) .2786(2) .0490(10) Uani d . 1 . C
H16A .3300(3) .1280(3) .2905(2) .074(2) Uiso calc R 1 . H
H16B .2167(3) .1610(3) .2584(2) .074(2) Uiso calc R 1 . H
C17 .2676(3) .0180(3) .2208(2) .0470(10) Uani d . 1 . C
C18 .1513(3) -.0286(3) .2043(2) .0478(10) Uani d . 1 . C
O18 .0844(2) .0406(2) .1633(2) .0609(8) Uani d . 1 . O
H18 .1166(2) .0569(2) .1262(2) .091(9) Uiso calc R 1 . H
C19 .1798(4) -.1277(4) .1622(3) .0618(12) Uani d . 1 . C
H19A .1223(4) -.1792(4) .1675(3) .074(2) Uiso calc R 1 . H
H19B .1887(4) -.1123(4) .1114(3) .074(2) Uiso calc R 1 . H
C20 .2868(4) -.1673(4) .1941(3) .0728(15) Uani d . 1 . C
H20A .3386(4) -.1831(4) .1560(3) .074(2) Uiso calc R 1 . H
H20B .2738(4) -.2301(4) .2217(3) .074(2) Uiso calc R 1 . H
C21 .3329(4) -.0812(3) .2433(2) .0543(11) Uani d . 1 . C
H21 .3112(4) -.0983(3) .2927(2) .074(2) Uiso calc R 1 . H
C22 .4593(4) -.0779(4) .2417(3) .0634(13) Uani d . 1 . C
H22 .4820(4) -.0655(4) .1918(3) .074(2) Uiso calc R 1 . H
C23 -.2538(4) .0999(5) .6027(3) .081(2) Uani d . 1 . C
H23A -.3207(4) .1058(5) .6295(3) .074(2) Uiso calc R 1 . H
H23B -.2514(4) .1531(5) .5665(3) .074(2) Uiso calc R 1 . H
H23C -.1925(4) .1078(5) .6346(3) .074(2) Uiso calc R 1 . H
C24 -.2253(5) -.0892(5) .6247(3) .091(2) Uani d . 1 . C
H24A -.1519(5) -.0801(5) .6421(3) .074(2) Uiso calc R 1 . H
H24B -.2333(5) -.1579(5) .6053(3) .074(2) Uiso calc R 1 . H
H24C -.2761(5) -.0797(5) .6636(3) .074(2) Uiso calc R 1 . H
C25 -.1224(4) -.2031(3) .4844(3) .0700(14) Uani d . 1 . C
H25A -.0677(4) -.1901(3) .5204(3) .074(2) Uiso calc R 1 . H
H25B -.0923(4) -.2467(3) .4474(3) .074(2) Uiso calc R 1 . H
H25C -.1842(4) -.2372(3) .5061(3) .074(2) Uiso calc R 1 . H
C26 .1074(3) -.1118(3) .4310(3) .0553(11) Uani d . 1 . C
H26A .1821(3) -.0883(3) .4315(3) .091(9) Uiso calc R 1 . H
H26B .1007(3) -.1707(3) .3995(3) .091(9) Uiso calc R 1 . H
H26C .0859(3) -.1315(3) .4789(3) .091(9) Uiso calc R 1 . H
C27 .0159(3) .1234(3) .3085(2) .0472(10) Uani d . 1 . C
H27A -.0603(3) .1117(3) .3185(2) .074(2) Uiso calc R 1 . H
H27B .0259(3) .1335(3) .2577(2) .074(2) Uiso calc R 1 . H
H27C .0403(3) .1842(3) .3339(2) .074(2) Uiso calc R 1 . H
C28 .3160(4) .0668(4) .1529(2) .0632(13) Uani d . 1 . C
H28A .3241(4) .0143(4) .1165(2) .074(2) Uiso calc R 1 . H
H28B .3864(4) .0962(4) .1638(2) .074(2) Uiso calc R 1 . H
H28C .2680(4) .1204(4) .1357(2) .074(2) Uiso calc R 1 . H
C29 .5055(3) -.1830(3) .2647(3) .097(2) Uani d . 1 . C
H29A .4800(3) -.2359(3) .2323(3) .074(2) Uiso calc R 1 . H
H29B .4815(3) -.1986(3) .3127(3) .074(2) Uiso calc R 1 . H
H29C .5842(3) -.1805(3) .2635(3) .074(2) Uiso calc R 1 . H
C30 .5106(3) .0056(3) .2879(3) .084(2) Uani d R 1 . C
H30A .4843(3) -.0009(3) .3364(3) .074(2) Uiso calc R 1 . H
H30B .4913(3) .0727(3) .2693(3) .074(2) Uiso calc R 1 . H
H30C .5889(3) -.0021(3) .2874(3) .074(2) Uiso calc R 1 . H
O31 -.3983(2) .0596(2) .4951(2) .0638(9) Uani d . 1 . O
C32 -.5056(4) .0738(4) .4885(3) .0620(12) Uani d . 1 . C
O32 -.5749(3) .0139(3) .5085(2) .0766(10) Uani d . 1 . O
C33 -.5294(5) .1753(4) .4510(3) .082(2) Uani d . 1 . C
H33A -.4616(5) .2098(4) .4401(3) .074(2) Uiso calc R 1 . H
H33B -.5729(5) .2186(4) .4818(3) .074(2) Uiso calc R 1 . H
H33C -.5686(5) .1620(4) .4071(3) .074(2) Uiso calc R 1 . H
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
C1 .046(2) .042(2) .083(3) -.006(2) -.001(2) .003(2)
C2 .045(2) .058(3) .098(4) -.015(2) .002(3) .029(3)
C3 .047(2) .067(3) .070(3) -.004(2) .009(2) .019(3)
C4 .055(3) .074(3) .056(3) -.004(2) .005(2) .014(3)
C5 .039(2) .048(2) .056(2) -.001(2) .004(2) .012(2)
C6 .053(3) .063(3) .055(2) -.005(2) -.006(2) -.001(2)
C7 .041(2) .058(3) .049(2) -.007(2) -.007(2) .001(2)
C8 .039(2) .034(2) .052(2) .003(2) -.003(2) .001(2)
C9 .041(2) .033(2) .057(2) -.003(2) -.005(2) .003(2)
C10 .041(2) .039(2) .067(3) -.002(2) -.003(2) .017(2)
C11 .055(3) .037(2) .082(3) -.010(2) -.001(3) -.011(2)
C12 .060(3) .045(2) .057(3) -.003(2) -.005(2) -.017(2)
C13 .050(2) .033(2) .048(2) .005(2) -.007(2) -.006(2)
C14 .039(2) .030(2) .049(2) .000(2) -.002(2) -.003(2)
C15 .049(2) .039(2) .052(2) -.004(2) .000(2) -.011(2)
C16 .048(2) .039(2) .060(3) -.001(2) .005(2) -.005(2)
C17 .047(2) .042(2) .052(2) .008(2) .002(2) .003(2)
C18 .055(2) .043(2) .045(2) .006(2) -.005(2) -.003(2)
O18 .061(2) .069(2) .053(2) .018(2) -.003(2) .006(2)
C19 .064(3) .062(3) .060(3) .008(2) .000(2) -.020(2)
C20 .078(3) .054(3) .086(4) .016(3) .000(3) -.020(3)
C21 .058(3) .045(2) .060(3) .015(2) .004(2) -.003(2)
C22 .054(3) .074(3) .062(3) .021(2) -.001(2) .000(3)
C23 .068(3) .108(4) .068(3) -.006(3) .024(3) -.009(3)
C24 .069(3) .128(5) .076(4) -.005(4) .008(3) .038(4)
C25 .056(3) .051(2) .104(4) -.002(2) .001(3) .023(3)
C26 .046(2) .050(2) .070(3) .005(2) -.005(2) .016(2)
C27 .056(2) .033(2) .053(2) .006(2) .004(2) .005(2)
C28 .064(3) .062(3) .064(3) .013(2) .014(3) .012(3)
C29 .080(4) .083(3) .126(5) .035(3) -.014(4) -.010(4)
C30 .062(3) .083(4) .106(4) .012(3) -.011(3) .000(4)
O31 .052(2) .060(2) .079(2) .005(2) .009(2) .014(2)
C32 .059(3) .072(3) .055(3) .016(3) -.001(2) -.006(3)
O32 .051(2) .105(3) .074(2) .001(2) .005(2) .011(2)
C33 .084(4) .066(3) .095(4) .019(3) -.013(3) -.006(3)
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
C1 C2 . 1.529(7) yes
C1 C10 . 1.540(6) yes
C1 H1A . .97 ?
C1 H1B . .97 ?
C2 C3 . 1.506(7) yes
C2 H2A . .97 ?
C2 H2B . .97 ?
C3 O31 . 1.465(5) yes
C3 C4 . 1.535(7) yes
C3 H3 . .98 ?
C4 C24 . 1.524(7) yes
C4 C5 . 1.562(6) yes
C4 C23 . 1.564(8) yes
C5 C6 . 1.523(6) yes
C5 C10 . 1.551(6) yes
C5 H5 . .98 ?
C6 C7 . 1.522(6) yes
C6 H6A . .97 ?
C6 H6B . .97 ?
C7 C8 . 1.535(6) yes
C7 H7A . .97 ?
C7 H7B . .97 ?
C8 C26 . 1.550(5) yes
C8 C9 . 1.569(5) yes
C8 C14 . 1.594(5) yes
C9 C11 . 1.536(6) yes
C9 C10 . 1.572(6) yes
C9 H9 . .98 ?
C10 C25 . 1.552(6) yes
C11 C12 . 1.510(6) yes
C11 H11A . .97 ?
C11 H11B . .97 ?
C12 C13 . 1.520(6) yes
C12 H12A . .97 ?
C12 H12B . .97 ?
C13 C18 . 1.539(6) yes
C13 C14 . 1.562(5) yes
C13 H13 . .98 ?
C14 C27 . 1.544(5) yes
C14 C15 . 1.546(5) yes
C15 C16 . 1.517(6) yes
C15 H15A . .97 ?
C15 H15B . .97 ?
C16 C17 . 1.537(6) yes
C16 H16A . .97 ?
C16 H16B . .97 ?
C17 C28 . 1.527(6) yes
C17 C21 . 1.562(6) yes
C17 C18 . 1.571(6) yes
C18 O18 . 1.428(5) yes
C18 C19 . 1.536(6) yes
O18 H18 . .82 ?
C19 C20 . 1.521(7) yes
C19 H19A . .97 ?
C19 H19B . .97 ?
C20 C21 . 1.542(6) yes
C20 H20A . .97 ?
C20 H20B . .97 ?
C21 C22 . 1.543(6) yes
C21 H21 . .98 ?
C22 C30 . 1.510(6) yes
C22 C29 . 1.525(6) yes
C22 H22 . .98 ?
C23 H23A . .96 ?
C23 H23B . .96 ?
C23 H23C . .96 ?
C24 H24A . .96 ?
C24 H24B . .96 ?
C24 H24C . .96 ?
C25 H25A . .96 ?
C25 H25B . .96 ?
C25 H25C . .96 ?
C26 H26A . .96 ?
C26 H26B . .96 ?
C26 H26C . .96 ?
C27 H27A . .96 ?
C27 H27B . .96 ?
C27 H27C . .96 ?
C28 H28A . .96 ?
C28 H28B . .96 ?
C28 H28C . .96 ?
C29 H29A . .96 ?
C29 H29B . .96 ?
C29 H29C . .96 ?
C30 H30A . .96 ?
C30 H30B . .96 ?
C30 H30C . .96 ?
O31 C32 . 1.328(6) yes
C32 O32 . 1.202(6) yes
C32 C33 . 1.507(7) yes
C33 H33A . .96 ?
C33 H33B . .96 ?
C33 H33C . .96 ?
_cod_database_code 2006465
|
