Crystallography Open Database

Information card for entry 7112632

Preview

Coordinates	7112632.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-methyl-N-(phenylcarbamothioyl)benzenesulfonamide
Formula	C14 H14 N2 O2 S2
Calculated formula	C14 H14 N2 O2 S2
SMILES	c1(ccc(cc1)S(=O)(=O)NC(=S)Nc1ccccc1)C
Title of publication	Mechanosynthesis of pharmaceutically relevant sulfonyl-(thio)ureas
Authors of publication	Davin Tan; Vjekoslav Strukil; Cristina Mottillo; Tomislav Friscic
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5248
a	7.557 ± 0.004 Å
b	9.922 ± 0.005 Å
c	11.266 ± 0.006 Å
α	106.421 ± 0.006°
β	103.828 ± 0.006°
γ	98.312 ± 0.006°
Cell volume	766.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1013
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112632.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112632.cif
111521	2014-04-24	cif/ Adding structures of 7112631, 7112632, 7112633, 7112634 via cif-deposit CGI script.	7112632.cif