Information card for entry 2241515

Structure parameters

• Chemical name: 4-Methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-\ 3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-\ λ^4^-sulfanylidene}benzenesulfonamide
• Formula: C18 H18 N2 O4 S2
• Calculated formula: C18 H18 N2 O4 S2
• SMILES: S(N1C(=O)O[C@H]2Cc3ccccc3[C@@H]12)(=NS(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Crystal structure of 4-methyl-<i>N</i>-{(<i>E</i>)-methyl[(3a<i>R</i>,8a<i>S</i>)-2-oxo-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl]-λ^4^-sulfanylidene}benzenesulfonamide
• Authors of publication: Pereira, Patrícia A.; Noll, Bruce C.; Oliver, Allen G.; Silveira, Gustavo P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1097 - o1098
• a: 6.8841 ± 0.0001 Å
• b: 12.2326 ± 0.0002 Å
• c: 20.1911 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700.3 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes