Crystallography Open Database

Information card for entry 7226028

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Structure parameters

Formula	C23 H16 Br Cl N2 O2
Calculated formula	C23 H16 Br Cl N2 O2
SMILES	[C@@H]1(c2cc(ccc2N(C(=O)C)[C@@]21c1ccccc1C(=O)N2c1ccccc1)Cl)Br.[C@H]1(c2cc(ccc2N(C(=O)C)[C@]21c1ccccc1C(=O)N2c1ccccc1)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	17.3513 ± 0.0003 Å
b	14.2331 ± 0.0002 Å
c	15.8822 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3922.31 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7226028.cif
184647	2016-07-23	cif/ Adding structures of 7226025, 7226026, 7226027, 7226028, 7226029, 7226030 via cif-deposit CGI script.	7226028.cif