Crystallography Open Database

Information card for entry 7226029

Preview

Structure parameters

Formula	C23 H16 Br Cl N2 O2
Calculated formula	C23 H16 Br Cl N2 O2
SMILES	[C@H]1([C@]2(c3ccccc3C(=O)N2c2ccccc2)N(C(=O)C)c2ccc(cc12)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	7.8972 ± 0.0003 Å
b	15.0212 ± 0.0006 Å
c	16.9789 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2014.13 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	7226029.cif
184647	2016-07-23	cif/ Adding structures of 7226025, 7226026, 7226027, 7226028, 7226029, 7226030 via cif-deposit CGI script.	7226029.cif