Crystallography Open Database

Information card for entry 7019095

7019094 << 7019095 >> 7019096

Preview

Coordinates	7019095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 O3 S
Calculated formula	C14 H12 N2 O3 S
SMILES	S(=O)(=O)(n1c2cccc(O)c2nc1)c1ccc(cc1)C
Title of publication	Investigating chelating sulfonamides and their use in metalloproteinase inhibitors.
Authors of publication	Tanakit, Alisa; Rouffet, Matthieu; Martin, David P.; Cohen, Seth M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	21
Pages of publication	6507 - 6515
a	4.93 ± 0.003 Å
b	11.347 ± 0.006 Å
c	11.935 ± 0.006 Å
α	75.224 ± 0.007°
β	80.593 ± 0.007°
γ	80.207 ± 0.007°
Cell volume	631.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179894 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90.	7019095.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019095.cif
60439	2012-06-14	cif/ Adding structures of 7019094, 7019095, 7019096, 7019097, 7019098, 7019099, 7019100, 7019101, 7019102, 7019103, 7019104, 7019105 via cif-deposit CGI script.	7019095.cif