Crystallography Open Database

Information card for entry 4021191

Preview

Coordinates	4021191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 F N2 O3 S
Calculated formula	C16 H12.5 F N2 O3 S
Title of publication	Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Authors of publication	Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	7058 - 7065
a	8.8462 ± 0.0003 Å
b	13.2625 ± 0.0003 Å
c	13.9418 ± 0.0004 Å
α	79.149 ± 0.001°
β	75.73 ± 0.001°
γ	81.734 ± 0.001°
Cell volume	1548.71 ± 0.07 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 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 significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1167
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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