Crystallography Open Database

Information card for entry 7226177

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Structure parameters

Chemical name	methyl (Z)-4-(1H-imidazol-1-yl)-3-((methoxy(phenyl)methylene)amino)benzoate
Formula	C19 H17 N3 O3
Calculated formula	C19 H17 N3 O3
SMILES	O(C)C(=O)c1cc(/N=C(/OC)c2ccccc2)c(n2cncc2)cc1
Title of publication	Regioselective Synthesis of Imidazo[1,5-a]quinoxalines and Methyl N-Phenylbenzimidats on Ionic Liquid Support
Authors of publication	Chen, Li-Hsun; Kao, Chih-Hsien; DHOLE, SANDIP; Barve, Indrajeet; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming
Journal of publication	RSC Adv.
Year of publication	2016
a	11.587 ± 0.002 Å
b	10.3387 ± 0.0017 Å
c	14.091 ± 0.002 Å
α	90°
β	101.378 ± 0.004°
γ	90°
Cell volume	1654.8 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226177.cif
185051	2016-08-06	cif/ Adding structures of 7226176, 7226177 via cif-deposit CGI script.	7226177.cif