Crystallography Open Database

Information card for entry 4513017

Preview

Coordinates	4513017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 N4 O6 S2
Calculated formula	C32 H26 N4 O6 S2
SMILES	c1ccccc1C(=O)Nc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2c(cccc2)NC(=O)c2ccccc2)ccc1
Title of publication	Effect of a Rigid Sulfonamide Bond on Molecular Folding: A Case Study
Authors of publication	Suhonen, Aku; Morgan, Ian S.; Nauha, Elisa; Helttunen, Kaisa; Tuononen, Heikki M.; Nissinen, Maija
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2602
a	24.758 ± 0.002 Å
b	6.9874 ± 0.0005 Å
c	21.06 ± 0.0012 Å
α	90°
β	106.985 ± 0.003°
γ	90°
Cell volume	3484.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513017.cif
138043	2015-06-05	cif/ Updating files of 4513017, 4513018, 4513019, 4513020 Original log message: Adding full bibliography for 4513017--4513020.cif.	4513017.cif
136979	2015-05-20	cif/ Adding structures of 4513017, 4513018, 4513019, 4513020 via cif-deposit CGI script.	4513017.cif