Crystallography Open Database

Information card for entry 7116179

Preview

Coordinates	7116179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cl3 N O
Calculated formula	C14 H8 Cl3 N O
SMILES	Clc1c(N2C(=O)c3c(C2)cccc3)cc(Cl)c(Cl)c1
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	6.2868 ± 0.0005 Å
b	8.7137 ± 0.0005 Å
c	24.2013 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1325.78 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0658
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	7116179.cif
129284	2015-01-01	cif/ Adding structures of 7116179, 7116180, 7116181 via cif-deposit CGI script.	7116179.cif