Crystallography Open Database

Information card for entry 1544651

Preview

Structure parameters

Chemical name	(3<i>S</i>,4<i>S</i>)-1-Benzyl-3-hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
Formula	C22 H20 N2 O2
Calculated formula	C22 H20 N2 O2
SMILES	O[C@H]1[C@@H](Nc2c(N(C1=O)Cc1ccccc1)cccc2)c1ccccc1.O[C@@H]1[C@H](Nc2c(N(C1=O)Cc1ccccc1)cccc2)c1ccccc1
Title of publication	1-Benzyl-3-hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
Authors of publication	Rida, Mohammed; El Bakri, Youness; Doumbia, Mohamadou Lamine; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	11
Pages of publication	x161849
a	8.9169 ± 0.0002 Å
b	17.636 ± 0.0005 Å
c	11.7937 ± 0.0003 Å
α	90°
β	109.199 ± 0.001°
γ	90°
Cell volume	1751.51 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0353
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188632 (current)	2016-11-23	cif/ hkl/ Adding structures of 1544651 via cif-deposit CGI script.	1544651.cif 1544651.hkl