Crystallography Open Database

Information card for entry 8106791

Preview

Coordinates	8106791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 F N3 O3 S
Calculated formula	C21 H18 F N3 O3 S
SMILES	S(=O)(=O)(N)c1ccc(N2N=C(c3ccc(O)cc3)C[C@@H]2c2ccc(F)cc2)cc1
Title of publication	Crystal structure of 4-[5-(4-fluorophenyl)-3-(4-hydroxyphenyl)-4,5-dihydropyrazol-1-yl] benzenesulfonamide, C21H18FN3O3S
Authors of publication	Aydın, Abdullah; Bilginer, Sinan; Gul, Halise Inci; Akkurt, Mehmet; Mete, Ebru
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	81 - 83
a	11.6665 ± 0.0003 Å
b	5.7483 ± 0.0002 Å
c	14.7695 ± 0.0004 Å
α	90°
β	103.841 ± 0.001°
γ	90°
Cell volume	961.72 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
281205 (current)	2023-03-01	cif/ Adding structures of 8106791 via cif-deposit CGI script.	8106791.cif