Crystallography Open Database

Information card for entry 7116180

Preview

Coordinates	7116180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Br N O
Calculated formula	C15 H12 Br N O
SMILES	Brc1cc(c(N2C(=O)c3ccccc3C2)cc1)C
Title of publication	Transition metal free intramolecular selective oxidative C(sp(3))-N coupling: synthesis of N-aryl-isoindolinones from 2-alkylbenzamides.
Authors of publication	Verma, Ajay; Patel, Saket; Meenakshi, ?; Kumar, Amit; Yadav, Abhimanyu; Kumar, Shailesh; Jana, Sadhan; Sharma, Shubham; Prasad, Ch Durga; Kumar, Sangit
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	51
Journal issue	7
Pages of publication	1371 - 1374
a	11.335 ± 0.003 Å
b	8.635 ± 0.002 Å
c	13.184 ± 0.004 Å
α	90°
β	94.87 ± 0.02°
γ	90°
Cell volume	1285.8 ± 0.6 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
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
180275 (current)	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 7/11/61.	7116180.cif
129284	2015-01-01	cif/ Adding structures of 7116179, 7116180, 7116181 via cif-deposit CGI script.	7116180.cif