Information card for entry 2010656

Structure parameters

• Chemical name: 4-(4-methylsulfonylphenyl)-3-phenyl-2,5-dihydro-2-furanone
• Formula: C17 H14 O4 S
• Calculated formula: C17 H14 O4 S
• SMILES: S(=O)(=O)(c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1)C
• Title of publication: Viox, a COX-II inhibitor
• Authors of publication: Shashi Rekha, K.; Vyas, K.; Haricharan Raju, C. M.; Chandrashekar, B.; Om Reddy, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: e68 - e68
• a: 11.374 ± 0.002 Å
• b: 11.374 Å
• c: 22.939 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2967.6 ± 0.7 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections: 1.74
• Goodness-of-fit parameter for all reflections included in the refinement: 1.74
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No