Information card for entry 2229893

Structure parameters

• Chemical name: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]- 1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Formula: C15 H16 Br N O3 S
• Calculated formula: C15 H16 Br N O3 S
• SMILES: [C@H]12C=C[C@@]3(CN(C[C@]3(C1)Br)S(=O)(=O)c1ccc(cc1)C)O2.[C@@H]12C=C[C@]3(CN(C[C@@]3(C1)Br)S(=O)(=O)c1ccc(cc1)C)O2
• Title of publication: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Authors of publication: Koşar, Başak; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o994 - o995
• a: 16.5136 ± 0.0006 Å
• b: 6.2186 ± 0.0003 Å
• c: 16.3487 ± 0.0007 Å
• α: 90°
• β: 113.802 ± 0.003°
• γ: 90°
• Cell volume: 1536.08 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes