Crystallography Open Database

Information card for entry 7112633

Preview

Coordinates	7112633.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-chloro-2-methoxy-N-(4-sulfamoylphenethyl_benzamide
Formula	C16 H17 Cl N2 O4 S
Calculated formula	C16 H17 Cl N2 O4 S
SMILES	c1cc(ccc1S(=O)(=O)N)CCNC(=O)c1c(ccc(c1)Cl)OC
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	9.634 ± 0.002 Å
b	10.046 ± 0.002 Å
c	10.667 ± 0.002 Å
α	64.209 ± 0.003°
β	69.198 ± 0.002°
γ	72.313 ± 0.002°
Cell volume	855.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0541
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	7112633.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.	7112633.cif
111521	2014-04-24	cif/ Adding structures of 7112631, 7112632, 7112633, 7112634 via cif-deposit CGI script.	7112633.cif