Crystallography Open Database

Information card for entry 2300451

Preview

Coordinates	2300451.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tolbutamide IL
Chemical name	N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide
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	Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods
Authors of publication	Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc
Journal of publication	Journal of Applied Crystallography
Year of publication	2014
Journal volume	47
Journal issue	2
Pages of publication	659 - 667
a	20.31875 ± 0.00069 Å
b	7.84999 ± 0.00012 Å
c	9.10539 ± 0.00042 Å
α	90°
β	90°
γ	90°
Cell volume	1452.33 ± 0.09 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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 R(I) for significantly intense reflections	0.054
Goodness-of-fit parameter for all reflections	2.88
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300451.cif
131921	2015-02-17	cif/2/ (antanas@koala.ibt.lt) Moving '_cell_length_a' tag out of the loop in CIFs 2004587, 2013049, 2104142, 2300449, 2300450, 2300451, 2300452, 2300453, 2300454, 2300455, 2300456.	2300451.cif
108860	2014-04-03	cif/ hkl/ Adding structures of 2300448, 2300449, 2300450, 2300451, 2300452, 2300453, 2300454, 2300455, 2300456 via cif-deposit CGI script.	2300451.cif