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Copy pathCBMZPN01.cif
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CBMZPN01.cif
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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_CBMZPN01
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1121421'
_database_code_CSD CBMZPN01
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0567740881007383 1981
_audit_creation_method 'Created from the CSD'
_audit_update_record
;
2020-02-25 downloaded from the CCDC.
;
_database_code_NBS 533498
_chemical_name_common Carbamazepine
_chemical_formula_moiety 'C15 H12 N2 O1'
_chemical_name_systematic 5H-Dibenz(b,f)azepine-5-carboxamide
_chemical_properties_biological
'analgesic, antiepileptic, anticonvulsant, bipolar disorder treatment, trigeminal neuralgia treatment, known auditory pitch lowering effect'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 1.347
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_diffrn_radiation_probe x-ray
_symmetry_cell_setting monoclinic
# _symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a 7.529(1)
_cell_length_b 11.148(2)
_cell_length_c 15.470(2)
_cell_angle_alpha 90
_cell_angle_beta 116.17(1)
_cell_angle_gamma 90
_cell_volume 1165.34
_exptl_crystal_colour colorless
_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 0.17860 0.88590 0.16870
C2 C 0.23100 0.94490 0.25480
C3 C 0.42590 0.94570 0.32350
C4 C 0.56720 0.88750 0.30570
C5 C 0.67610 0.76940 0.20250
C6 C 0.68870 0.75680 0.11990
C7 C 0.61640 0.83880 -0.04070
C8 C 0.48950 0.88590 -0.12890
C9 C 0.29040 0.89760 -0.15340
C10 C 0.21840 0.86110 -0.08960
C11 C 0.34560 0.81130 -0.00130
C12 C 0.54760 0.80120 0.02560
C13 C 0.51890 0.82680 0.21850
C14 C 0.32030 0.82680 0.15060
N1 N 0.26590 0.76520 0.06090
C15 C 0.15980 0.65950 0.04100
N2 N 0.14170 0.60050 -0.03800
O1 O 0.08770 0.62230 0.09340
H1 H 0.04400 0.88800 0.12000
H2 H 0.13200 0.98800 0.26900
H3 H 0.46400 0.98500 0.38500
H4 H 0.70000 0.88400 0.35100
H5 H 0.79500 0.74500 0.26500
H6 H 0.81000 0.73300 0.12200
H7 H 0.76300 0.83000 -0.02400
H8 H 0.53700 0.91800 -0.17800
H9 H 0.19300 0.93100 -0.21700
H10 H 0.08000 0.85900 -0.10400
H11 H 0.07000 0.54100 -0.05400
H12 H 0.19200 0.63200 -0.07400
#END