Crystallography Open Database

Information card for entry 2227782

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Structure parameters

Common name	Phenazepam, β-polymorph
Chemical name	7-Bromo-5-(2-chlorophenyl)-1<i>H</i>-1,4-benzodiazepin-2(3<i>H</i>)-one
Formula	C15 H10 Br Cl N2 O
Calculated formula	C15 H10 Br Cl N2 O
SMILES	Brc1ccc2c(c1)C(=NCC(=O)N2)c1ccccc1Cl
Title of publication	β-Polymorph of phenazepam: a powder study
Authors of publication	Sergeev, Gleb B.; Sergeev, Boris M.; Morosov, Yurii N.; Chernyshev, Vladimir V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	o2623
a	14.8006 ± 0.0019 Å
b	11.6756 ± 0.0014 Å
c	8.4769 ± 0.0009 Å
α	90°
β	93.679 ± 0.017°
γ	90°
Cell volume	1461.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Goodness-of-fit parameter for all reflections	1.5
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2227782.cif
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227782.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2227782.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227782.cif
4819	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227782 via cif-deposit CGI script.	2227782.cif