Crystallography Open Database

Information card for entry 1543176

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Structure parameters

Chemical name	1-Ethyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Formula	C17 H16 N2 O
Calculated formula	C17 H16 N2 O
SMILES	O=C1N(c2ccccc2N=C(C1)c1ccccc1)CC
Title of publication	1-Ethyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Authors of publication	Essaghouani, Abdelhanine; Bouzian, Younos; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160661
a	16.5042 ± 0.0004 Å
b	9.6896 ± 0.0003 Å
c	18.1221 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2898.07 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0659
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543176.cif 1543176.hkl
182316	2016-04-28	cif/ hkl/ Adding structures of 1543176 via cif-deposit CGI script.	1543176.cif 1543176.hkl