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#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_CAFINE
_database_code_CSD CAFINE
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0365110X58001286 1958
_audit_creation_method 'Created from the CSD'
_audit_update_record
;
2015-05-08 downloaded from the CCDC.
;
_database_code_NBS 504758
_chemical_name_common 'Caffeine monohydrate'
_chemical_formula_moiety 'C8 H10 N4 O2,H2 O1'
_chemical_name_systematic '1,3,7-Trimethyl-purine-2,6-dione monohydrate'
_chemical_properties_biological 'stimulant which increases CNS activity'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 1.447
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.146
_refine_ls_wR_factor_gt 0.146
_diffrn_radiation_probe x-ray
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
_space_group_name_Hall '-P 2yab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a 14.8(1)
_cell_length_b 16.7(1)
_cell_length_c 3.97(3)
_cell_angle_alpha 90
_cell_angle_beta 97.0(5)
_cell_angle_gamma 90
_cell_volume 973.911
_cell_formula_units_Z 4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.24140 0.22250 -0.09980
C2 C 0.10030 0.25330 0.12950
C3 C 0.08410 0.17590 0.19440
C4 C 0.14630 0.11430 0.11550
C5 C -0.01990 0.25200 0.36380
C6 C 0.28910 0.08320 -0.12100
C7 C 0.19590 0.36380 -0.07910
C8 C -0.04640 0.10530 0.45840
N1 N 0.21960 0.14150 -0.02650
N2 N 0.18010 0.27690 -0.01520
N3 N 0.00200 0.17490 0.33760
N4 N 0.04030 0.30080 0.24400
O1 O 0.30630 0.24000 -0.23860
O2 O 0.13630 0.04040 0.16160
H1 H -0.08700 0.26100 0.47400
H2 H -0.01300 0.06200 0.59900
H3 H -0.06500 0.06300 0.27800
H4 H -0.10500 0.13700 0.51000
H5 H 0.26300 0.36200 -0.14300
H6 H 0.22800 0.39600 0.10500
H7 H 0.14200 0.37700 -0.21700
H8 H 0.34800 0.10000 -0.22800
H9 H 0.30000 0.03300 0.02200
H10 H 0.25700 0.06000 -0.32400
O3 O 0.01840 0.47050 0.27050
#END
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