Crystallography Open Database

Information card for entry 7116181

Preview

Coordinates	7116181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N O
Calculated formula	C20 H15 N O
SMILES	O=C1N(c2ccc(c3ccccc3)cc2)Cc2c1cccc2
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	11.4297 ± 0.0013 Å
b	5.9995 ± 0.0006 Å
c	21.003 ± 0.002 Å
α	90°
β	96.386 ± 0.008°
γ	90°
Cell volume	1431.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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.	7116181.cif
129284	2015-01-01	cif/ Adding structures of 7116179, 7116180, 7116181 via cif-deposit CGI script.	7116181.cif