Crystallography Open Database

Information card for entry 2242735

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Structure parameters

Chemical name	1-{[2-Oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-1-yl)methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
Formula	C21 H20 N4 O2
Calculated formula	C21 H20 N4 O2
SMILES	O=c1n(c2c(n1C(=C)C)cccc2)Cn1c2ccccc2n(c1=O)C(=C)C
Title of publication	Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-1-yl]methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
Authors of publication	Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; Hni, Brahim; Mague, Joel T.; Essassi, El Mokhtar
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1746 - 1750
a	11.5244 ± 0.0005 Å
b	8.6312 ± 0.0004 Å
c	17.9845 ± 0.0008 Å
α	90°
β	94.134 ± 0.001°
γ	90°
Cell volume	1784.25 ± 0.14 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	0.0444
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
211895 (current)	2018-11-10	cif/ hkl/ Adding structures of 2242735 via cif-deposit CGI script.	2242735.cif 2242735.hkl