Crystallography Open Database

Information card for entry 1542823

Preview

Coordinates	1542823.cif
Original IUCr paper	HTML

Structure parameters

Formula	C11 H15 Cl N2 O3 S
Calculated formula	C11 H15 Cl N2 O3 S
SMILES	S(=O)(=O)(c1ccccc1Cl)N.O=C1NCCCC1
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	10.521 ± 0.002 Å
b	13.7661 ± 0.0012 Å
c	10.3407 ± 0.0016 Å
α	90°
β	116.31 ± 0.02°
γ	90°
Cell volume	1342.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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.	1542823.cif