Crystallography Open Database

Information card for entry 7153020

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Structure parameters

Formula	C19 H13 Cl N2 O3
Calculated formula	C19 H13 Cl N2 O3
SMILES	N1(C(=O)c2c(C1=O)c(nc1c2cccc1Cl)C)c1ccc(OC)cc1
Title of publication	Efficient one-step synthesis of pyrrolo[3,4-c]quinoline-1,3-dione derivatives by organocatalytic cascade reactions of isatins and β-ketoamides.
Authors of publication	Xia, Likai; Lee, Yong Rok
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	32
Pages of publication	5254 - 5263
a	12.3101 ± 0.0017 Å
b	8.8146 ± 0.0013 Å
c	14.675 ± 0.002 Å
α	90°
β	97.891 ± 0.003°
γ	90°
Cell volume	1577.3 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1194
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153020.cif
180316	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153020.cif
87729	2013-08-27	cif/ Adding structures of 7153020 via cif-deposit CGI script.	7153020.cif