Crystallography Open Database

Information card for entry 1519227

1519226 << 1519227 >> 1519228

Preview

Coordinates	1519227.cif

Structure parameters

Common name	p-acetoamidobenzenesulfonamido-5-chloropyridine
Chemical name	p-acetoamidobenzenesulfonamido-5-chloropyridine
Formula	C13 H12 Cl N3 O3 S
Calculated formula	C13 H12 Cl N3 O3 S
SMILES	Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)nc1
Title of publication	p-acetoamidobenzenesulfonamide-5-chloropyridine
Authors of publication	Threlfall, Terry L.; Coles, Simon J.; Ward, Suzanna C.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	164
a	7.879 ± 0.002 Å
b	9.393 ± 0.002 Å
c	10.085 ± 0.002 Å
α	90.01 ± 0.03°
β	108.24 ± 0.03°
γ	103.77 ± 0.03°
Cell volume	686.2 ± 0.3 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	0.034
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	1519227.cif
135545	2015-05-05	cif/ Adding structures of 1519227 via cif-deposit CGI script.	1519227.cif