Crystallography Open Database

Information card for entry 4500467

Preview

Coordinates	4500467.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Temazepam
Chemical name	7-Chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one
Formula	C16 H13 Cl N2 O2
Calculated formula	C16 H13 Cl N2 O2
SMILES	N1(C(=O)C(N=C(c2cc(ccc12)Cl)c1ccccc1)O)C
Title of publication	Structural and Thermodynamic Features of Three Stable Crystal Forms of Temazepam: A Sedative Drug
Authors of publication	Jetti, Ram K. R.; Bhogala, Balakrishna R.; Gorantla, Asha R.; Karusula, Nageswara R.; Datta, Debashish
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2039
a	13.144 ± 0.003 Å
b	13.454 ± 0.003 Å
c	31.573 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5583 ± 2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500467.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500467.cif
34504	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500467, 4500468 via cif-deposit CGI script.	4500467.cif