Crystallography Open Database

Information card for entry 1516132

Preview

Coordinates	1516132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Br N2 O0.5 S
Calculated formula	C19 H14 Br N2 O0.5 S
SMILES	O.Brc1ccc(c2nc3n(cccc3)c2Sc2ccccc2)cc1
Title of publication	N-chlorosuccinimide-promoted regioselective sulfenylation of imidazoheterocycles at room temperature.
Authors of publication	Ravi, Chitrakar; Chandra Mohan, Darapaneni; Adimurthy, Subbarayappa
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2978 - 2981
a	11.406 ± 0.002 Å
b	14.522 ± 0.003 Å
c	20.97 ± 0.004 Å
α	90°
β	104.457 ± 0.003°
γ	90°
Cell volume	3363.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516132.cif
119321	2014-07-05	cif/ Updating files of 1516132 Original log message: Adding full bibliography for 1516132.cif.	1516132.cif
113907	2014-05-17	cif/ Adding structures of 1516132 via cif-deposit CGI script.	1516132.cif