Crystallography Open Database

Information card for entry 7225539

Preview

Coordinates	7225539.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tolbutamide form II
Chemical name	N-(Butylcarbamoyl)-4-methylbenzenesulfonamide
Formula	C12 H18 N2 O3 S
Calculated formula	C12 H18 N2 O3 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)NC(=O)NCCCC
Title of publication	Single-crystal to single-crystal conformational polymorphic transformation in tolbutamide at 313 K. Relation to other polymorphic transformations in tolbutamide and chlorpropamide
Authors of publication	Drebushchak, T. N.; Drebushchak, V. A.; Pankrushina, N. A.; Boldyreva, E. V.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	30
Pages of publication	5736
a	9.0256 ± 0.0002 Å
b	17.1443 ± 0.0005 Å
c	17.7904 ± 0.0005 Å
α	90°
β	94.268 ± 0.003°
γ	90°
Cell volume	2745.21 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
185176 (current)	2016-08-07	cif/ Updating files of 7225535, 7225536, 7225537, 7225538, 7225539 Original log message: Adding full bibliography for 7225535--7225539.cif.	7225539.cif
183503	2016-06-16	cif/ Adding structures of 7225535, 7225536, 7225537, 7225538, 7225539 via cif-deposit CGI script.	7225539.cif