Crystallography Open Database

Information card for entry 1543753

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Structure parameters

Chemical name	(3<i>S</i>,4<i>S</i>)-4-Phenyl-1,5-bis(prop-2-en-1-yl)-3-(prop-2-en-1-yloxy)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
Formula	C24 H26 N2 O2
Calculated formula	C24 H26 N2 O2
SMILES	O=C1N(c2c(N([C@H]([C@@H]1OCC=C)c1ccccc1)CC=C)cccc2)CC=C
Title of publication	(3<i>S</i>,4<i>S</i>)-4-Phenyl-1,5-bis(prop-2-en-1-yl)-3-(prop-2-en-1-yloxy)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
Authors of publication	Rida, Mohammed; El Bakri, Youness; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	7
Pages of publication	x161175
a	9.6138 ± 0.0002 Å
b	8.8891 ± 0.0002 Å
c	11.7292 ± 0.0003 Å
α	90°
β	97.127 ± 0.001°
γ	90°
Cell volume	994.61 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	1543753.cif 1543753.hkl
184738	2016-07-30	cif/ hkl/ Adding structures of 1543753 via cif-deposit CGI script.	1543753.cif 1543753.hkl