Information card for entry 2230350

Structure parameters

• Chemical name: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-methylsulfonyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Formula: C9 H12 Br N O3 S
• Calculated formula: C9 H12 Br N O3 S
• SMILES: [C@@]12(C[C@@H]3C=C[C@@]1(CN(C2)S(=O)(=O)C)O3)Br.[C@]12(C[C@H]3C=C[C@]1(CN(C2)S(=O)(=O)C)O3)Br
• Title of publication: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-methylsulfonyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Authors of publication: Temel, Ersin; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1304 - o1305
• a: 5.9478 ± 0.0007 Å
• b: 9.5869 ± 0.001 Å
• c: 10.7775 ± 0.0011 Å
• α: 114.307 ± 0.008°
• β: 90.481 ± 0.009°
• γ: 97.812 ± 0.009°
• Cell volume: 553.46 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes