Crystallography Open Database

Information card for entry 7112244

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Structure parameters

Formula	C22 H15 Cl3 N2
Calculated formula	C22 H15 Cl3 N2
Title of publication	Rh-Catalyzed oxidative C-H activation/annulation: converting anilines to indoles using molecular oxygen as the sole oxidant
Authors of publication	Guoying Zhang; Hui Yu; Guiping Qin; Hanmin Huang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4331
a	9.4508 ± 0.0003 Å
b	12.8668 ± 0.0005 Å
c	17.0426 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2072.41 ± 0.12 Å³
Cell temperature	294.2 ± 0.3 K
Ambient diffraction temperature	294.2 ± 0.3 K
Number of distinct elements	4
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	0.094
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7112244.cif
180236	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112244.cif
108971	2014-04-07	cif/ Adding structures of 7112244 via cif-deposit CGI script.	7112244.cif