Crystallography Open Database

Information card for entry 1542812

Preview

Coordinates	1542812.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H19 N3 O3 S
Calculated formula	C12 H19 N3 O3 S
SMILES	S(=O)(=O)(N)c1c(N)cccc1.O=C1NCCCCC1
Title of publication	Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals
Authors of publication	Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	4
Pages of publication	389 - 401
a	7.2731 ± 0.0004 Å
b	15.9052 ± 0.001 Å
c	12.7766 ± 0.0006 Å
α	90°
β	99.291 ± 0.005°
γ	90°
Cell volume	1458.61 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0508
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178181 (current)	2016-03-13	cif/ Adding structures of 1542812, 1542813, 1542814, 1542815, 1542816, 1542817, 1542818, 1542819, 1542820, 1542821, 1542822, 1542823, 1542824 via cif-deposit CGI script.	1542812.cif