Crystallography Open Database

Information card for entry 1551860

Preview

Coordinates	1551860.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FUROSVLM
Formula	C17 H22 Cl N3 O7 S
Calculated formula	C17 H22 Cl N3 O7 S
SMILES	S(=O)(=O)(N)c1cc(c(NCc2occc2)cc1Cl)C(=O)O.O=C1NCCCC1.O
Title of publication	Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides
Authors of publication	Bolla, Geetha; Nangia, Ashwini
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	4
a	11.116 ± 0.005 Å
b	8.447 ± 0.002 Å
c	21.388 ± 0.007 Å
α	90°
β	93.12 ± 0.03°
γ	90°
Cell volume	2005.3 ± 1.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1472
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
216498 (current)	2019-06-22	cif/ Adding structures of 1551854, 1551855, 1551856, 1551857, 1551858, 1551859, 1551860, 1551861, 1551862, 1551863, 1551864 via cif-deposit CGI script.	1551860.cif