Crystallography Open Database

Information card for entry 7054702

Preview

Structure parameters

Formula	C18 H16 N2 O2 S
Calculated formula	C18 H16 N2 O2 S
SMILES	c1ccccc1Nc1ccc(c(c1)S(=O)(=O)c1ccccc1)N
Title of publication	Electrochemical generation of a Michael acceptor: a green method for the synthesis of 4-amino-3-(phenylsulfonyl)diphenylamine derivatives
Authors of publication	Salahifar, Eslam; Nematollahi, Davood
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3852
a	7.4296 ± 0.0005 Å
b	19.375 ± 0.002 Å
c	22.676 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3264.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.2351
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7054702.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7054702.cif
138798	2015-06-07	cif/ Updating files of 7054702 Original log message: Adding full bibliography for 7054702.cif.	7054702.cif
132472	2015-02-26	cif/ Adding structures of 7054702 via cif-deposit CGI script.	7054702.cif