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Information card for entry 2010656
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| Coordinates | 2010656.cif |
|---|---|
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
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