Crystallography Open Database

Information card for entry 7111633

Preview

Coordinates	7111633.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Acesulfame Form I
Formula	C4 H5 N O4 S
Calculated formula	C4 H5 N O4 S
SMILES	S1(=O)(=O)OC(=CC(=O)N1)C
Title of publication	Polymorphism in acesulfame sweetener: structure‒property and stability relationships of bending and brittle crystals
Authors of publication	Velaga, Sitaram P.; Vangala, Venu R.; Basavoju, Srinivas; Boström, Dan
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	20
Pages of publication	3562 - 3564
a	7.494 ± 0.0015 Å
b	11.784 ± 0.002 Å
c	15.238 ± 0.003 Å
α	90°
β	101.36 ± 0.03°
γ	90°
Cell volume	1319.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
180230 (current)	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 7/11/16.	7111633.cif
96713	2014-01-29	cif/ Adding structures of 7111633, 7111634 via cif-deposit CGI script.	7111633.cif