Crystallography Open Database

Information card for entry 7226030

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Structure parameters

Formula	C28 H22 N2 O
Calculated formula	C28 H22 N2 O
SMILES	C(=O)(c1ccccc1n1c(c2ccccc2)cc2ccccc12)Nc1ccccc1C
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	9.8696 ± 0.0005 Å
b	10.1071 ± 0.0005 Å
c	10.6037 ± 0.0004 Å
α	96.056 ± 0.002°
β	94.649 ± 0.003°
γ	98.442 ± 0.003°
Cell volume	1035.43 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7226030.cif
184647	2016-07-23	cif/ Adding structures of 7226025, 7226026, 7226027, 7226028, 7226029, 7226030 via cif-deposit CGI script.	7226030.cif