Crystallography Open Database

Information card for entry 7226080

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Structure parameters

Formula	C19 H12 Br F N2 O
Calculated formula	C19 H12 Br F N2 O
SMILES	Brc1ccc2nc(c3C(=C)N(c4ccc(F)cc4)C(=O)c3c2c1)C
Title of publication	Convenient one-step synthesis of pyrrolo[3,4-c]quinolin-1-ones via TMSCl-catalyzed cascade reactions of isatins and β-enamino ketones
Authors of publication	Xu, Hui; Zhou, Pan; Zhou, Bei; Zhou, Jie; Shen, Yuehai; Lu, Ling-Ling; Yu, Fu-Chao
Journal of publication	RSC Adv.
Year of publication	2016
a	17.326 ± 0.003 Å
b	17.185 ± 0.003 Å
c	11.37 ± 0.002 Å
α	90°
β	108.741 ± 0.002°
γ	90°
Cell volume	3205.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1492
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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.	7226080.cif
184722	2016-07-29	cif/ Adding structures of 7226080 via cif-deposit CGI script.	7226080.cif