Crystallography Open Database

Information card for entry 7225536

Preview

Coordinates	7225536.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tolbutamide form I^L^
Chemical name	N-(Butylcarbamoyl)-4-methylbenzenesulfonamide
Formula	C12 H18 N2 O3 S
Calculated formula	C12 H18 N2 O3 S
SMILES	Cc1ccc(cc1)S(=O)(=O)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	20.2133 ± 0.0006 Å
b	7.8233 ± 0.0002 Å
c	9.0717 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1434.55 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7225536.cif
183503	2016-06-16	cif/ Adding structures of 7225535, 7225536, 7225537, 7225538, 7225539 via cif-deposit CGI script.	7225536.cif