Crystallography Open Database

Information card for entry 7243360

Preview

Coordinates	7243360.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Amino-N-(3-methoxyphenyl)benzenesulfonamide
Formula	C13 H14 N2 O3 S
Calculated formula	C13 H14 N2 O3 S
SMILES	c1(ccc(cc1)N)S(=O)(=O)Nc1cccc(c1)OC
Title of publication	Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
Authors of publication	Kowalik, Mateusz; Brzeski, Jakub; Gawrońska, Małgorzata; Kazimierczuk, Katarzyna; Makowski, Mariusz
Journal of publication	CrystEngComm
Year of publication	2021
a	6.0734 ± 0.0004 Å
b	15.4472 ± 0.001 Å
c	27.066 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2539.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
268034 (current)	2021-08-12	cif/ Adding structures of 7243358, 7243359, 7243360, 7243361 via cif-deposit CGI script.	7243360.cif