Crystallography Open Database

Information card for entry 4505397

Preview

Coordinates	4505397.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-amino-2-[4-(trifluoromethyl)phenylsulfonylimino]-1,2-dihydropyridine
Formula	C12 H10 F3 N3 O2 S
Calculated formula	C12 H10 F3 N3 O2 S
Title of publication	Structural Variations and Polymorphism of Some Derivatives of 6-Amino-2-phenylsulfonylimino- 1,2-dihydropyridine
Authors of publication	Kirchner, Michael T.; Reddy, L. Sreenivas; Desiraju, Gautam R.; Jetti, Ram K. R.; Boese, Roland
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	4
Pages of publication	701
a	10.8897 ± 0.0013 Å
b	18.343 ± 0.002 Å
c	26.64 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5321.3 ± 1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179588 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53.	4505397.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505397.cif
51413	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505388, 4505389, 4505390, 4505391, 4505392, 4505393, 4505394, 4505395, 4505396, 4505397, 4505398, 4505399 via cif-deposit CGI script.	4505397.cif