Crystallography Open Database

Information card for entry 7118407

Preview

Coordinates	7118407.cif
External links	PubChem

Structure parameters

Formula	C16 H13 N
Calculated formula	C16 H13 N
SMILES	n12c3c(cccc3)c(c1CC2)c1ccccc1
Title of publication	Substrate-controlled Rh(II)-catalyzed single-electron-transfer (SET): divergent synthesis of fused indoles
Authors of publication	Kai Chen; Zi-Zhong Zhu; Jia-Xin Liu; Xiang-Ying Tang; Yin Wei; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	350
a	16.7246 ± 0.0015 Å
b	7.1468 ± 0.0007 Å
c	20.102 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2402.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118407.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118407.cif
174383	2016-01-12	cif/ Adding structures of 7118407, 7118408 via cif-deposit CGI script.	7118407.cif