Crystallography Open Database

Information card for entry 7226027

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Structure parameters

Formula	C23 H15 Br2 Cl N2 O2
Calculated formula	C23 H15 Br2 Cl N2 O2
SMILES	[C@H]1(c2cc(ccc2N(C(=O)C)[C@]21c1ccc(cc1C(=O)N2c1ccccc1)Br)Cl)Br.[C@@H]1(c2cc(ccc2N(C(=O)C)[C@@]21c1ccc(cc1C(=O)N2c1ccccc1)Br)Cl)Br
Title of publication	Synthesis of Spiro Isoindolinone-indolines and 1,2-Disubstituted Indoles from 2-Iodobenzamide derivatives
Authors of publication	Yao, Ching-Fa; Villuri, Bharath Kumar; Kotipalli, Trimurtulu; Kavala, Veerababurao; Ichake, Sachin S.; Bandi, Vijayalakshmi; Kuo, Chun-Wei
Journal of publication	RSC Adv.
Year of publication	2016
a	9.6989 ± 0.0016 Å
b	15.284 ± 0.003 Å
c	15.014 ± 0.003 Å
α	90°
β	102.462 ± 0.006°
γ	90°
Cell volume	2173.2 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.092
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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.	7226027.cif
184647	2016-07-23	cif/ Adding structures of 7226025, 7226026, 7226027, 7226028, 7226029, 7226030 via cif-deposit CGI script.	7226027.cif