Crystallography Open Database

Information card for entry 1519229

1519228 << 1519229 >> 1519230

Preview

Coordinates	1519229.cif

Structure parameters

Common name	p-aminobenzenesulfonamido-5-bromopyridine
Chemical name	p-aminobenzenesulfonamido-5-bromopyridine
Formula	C11 H10 Br N3 O2 S
Calculated formula	C11 H10 Br N3 O2 S
SMILES	Brc1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1
Title of publication	p-aminobenzenesulfonamide-5-bromopyridine
Authors of publication	Threlfall, Terry L.; Coles, Simon J.; Hursthouse, Michael B.; Ward, Suzanna C.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	174
a	9.933 ± 0.002 Å
b	11.528 ± 0.002 Å
c	12.703 ± 0.003 Å
α	115.74 ± 0.03°
β	100.11 ± 0.03°
γ	95.54 ± 0.03°
Cell volume	1265.2 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519229.cif
135547	2015-05-05	cif/ Adding structures of 1519229 via cif-deposit CGI script.	1519229.cif