Crystallography Open Database

Information card for entry 1551717

Preview

Coordinates	1551717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 F N O4 S
Calculated formula	C18 H16 F N O4 S
SMILES	n1oc(cc1c1ccc(cc1)F)CCOS(=O)(=O)c1ccc(cc1)C
Title of publication	Synthesis and Structural Conformation of a Novel Isoxazole Derivative: 5-(3-Dimethylane-p-tolylsulfonyl)-propyl-3-(4-flurophenyl)-isoxazole
Authors of publication	PRASAD, T. N. Mahadeva; SADASHIVA, M. P.; THIPPESWAMY, G. B.; RAGHAVA, B.; LAKSHMINARAYANA, B. N.; SRIDHAR, M. A.; PRASAD, J. Shashidhara; RANGAPPA, K. S.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	17
a	5.935 ± 0.0006 Å
b	10.185 ± 0.0014 Å
c	14.827 ± 0.002 Å
α	104.938 ± 0.004°
β	97.96 ± 0.008°
γ	90.933 ± 0.006°
Cell volume	856.36 ± 0.19 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0535
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
216329 (current)	2019-06-20	cif/ Adding structures of 1551717 via cif-deposit CGI script.	1551717.cif