Crystallography Open Database

Information card for entry 1549703

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Structure parameters

Chemical name	4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
Formula	C15 H18 N2 O
Calculated formula	C15 H18 N2 O
SMILES	O=C1N[C@H]2CCCC[C@@H]2NC(=C1)c1ccccc1.O=C1N[C@@H]2CCCC[C@H]2NC(=C1)c1ccccc1
Title of publication	4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
Authors of publication	Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	7
Pages of publication	x181011
a	11.4283 ± 0.0018 Å
b	9.2294 ± 0.0015 Å
c	12.3632 ± 0.0019 Å
α	90°
β	96.89 ± 0.002°
γ	90°
Cell volume	1294.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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.	1549703.cif 1549703.hkl
209100	2018-07-18	cif/ hkl/ Adding structures of 1549703 via cif-deposit CGI script.	1549703.cif 1549703.hkl