Crystallography Open Database

Information card for entry 2238942

Preview

Coordinates	2238942.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-Chloro-<i>N</i>-(pyridin-4-ylmethyl)pyridine-3-sulfonamide
Formula	C11 H10 Cl N3 O2 S
Calculated formula	C11 H10 Cl N3 O2 S
SMILES	Clc1ccc(cn1)S(=O)(=O)NCc1ccncc1
Title of publication	6-Chloro-<i>N</i>-(pyridin-4-ylmethyl)pyridine-3-sulfonamide
Authors of publication	Suchetan, Parameshwar Adimoole; Mohan, Revanasiddappa Nadigar; Vijithkumar; Palakshamurthy, Bandrehalli Siddagangaiah; Sreenivasa, Swamy
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1765
a	5.414 ± 0.0006 Å
b	18.172 ± 0.002 Å
c	12.9392 ± 0.0015 Å
α	90°
β	92.388 ± 0.006°
γ	90°
Cell volume	1271.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	0.824
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238942.cif
92384	2014-01-12	cif/ Adding structures of 2238942 via cif-deposit CGI script.	2238942.cif