Crystallography Open Database

Information card for entry 7205115

7205114 << 7205115 >> 7205116

Preview

Coordinates	7205115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N2 O3 S
Calculated formula	C12 H18 N2 O3 S
SMILES	S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C
Title of publication	Novel form V of tolbutamide and a high Z′ crystal structure of form III
Authors of publication	Nath, Naba K.; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	1
Pages of publication	47
a	11.5613 ± 0.0017 Å
b	27.189 ± 0.004 Å
c	13.556 ± 0.002 Å
α	90°
β	102.803 ± 0.002°
γ	90°
Cell volume	4155.3 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
180382 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/51.	7205115.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205115.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205115.cif
14553	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7205115, 7205116, 7205117 via cif-deposit CGI script.	7205115.cif