Information card for entry 2234492

Structure parameters

• Chemical name: (3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4- methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole
• Formula: C16 H18 Cl N O3 S
• Calculated formula: C16 H18 Cl N O3 S
• SMILES: C1[C@]2(C=C[C@]3(O2)[C@@]1(CN(C3)S(=O)(=O)c1ccc(cc1)C)Cl)C.C1[C@@]2(C=C[C@@]3(O2)[C@]1(CN(C3)S(=O)(=O)c1ccc(cc1)C)Cl)C
• Title of publication: (3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole
• Authors of publication: Temel, Ersin; Demircan, Aydın; Beyazova, Gözde; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1102 - o1103
• a: 10.0523 ± 0.0005 Å
• b: 15.5135 ± 0.0006 Å
• c: 11.2729 ± 0.0006 Å
• α: 90°
• β: 114.8 ± 0.004°
• γ: 90°
• Cell volume: 1595.84 ± 0.14 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: 0.047
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes