Crystallography Open Database

Information card for entry 1551857

Preview

Coordinates	1551857.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CELOMeHP
Formula	C23 H21 F3 N4 O4 S
Calculated formula	C23 H21 F3 N4 O4 S
SMILES	O=c1[nH]cccc1OC.S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N
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	7.6112 ± 0.0009 Å
b	11.3462 ± 0.0014 Å
c	15.1063 ± 0.0018 Å
α	105.897 ± 0.002°
β	102.702 ± 0.002°
γ	101.93 ± 0.002°
Cell volume	1173.4 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1668
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1551857.cif