Crystallography Open Database

Information card for entry 2241510

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Structure parameters

Chemical name	(<i>Z</i>)-7,8-Dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Formula	C12 H10 Cl2 N2 O2
Calculated formula	C12 H10 Cl2 N2 O2
SMILES	c1(c(cc2c(c1)NC(=C\C(=O)C)/CC(=O)N2)Cl)Cl
Title of publication	Crystal structure of (<i>Z</i>)-7,8-dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Authors of publication	Lahmidi, Sanae; Essaghouani, Abdelhanine; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1059 - o1060
a	7.6789 ± 0.0004 Å
b	13.2199 ± 0.0006 Å
c	12.4129 ± 0.0007 Å
α	90°
β	102.561 ± 0.003°
γ	90°
Cell volume	1229.93 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241510.cif 2241510.hkl
174763	2016-01-22	cif/ hkl/ Adding structures of 2241510 via cif-deposit CGI script.	2241510.cif 2241510.hkl