Information card for entry 2238703

Structure parameters

• Chemical name: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-6-methyl-2-(4-nitrophenylsulfonyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Formula: C15 H15 Cl N2 O5 S
• Calculated formula: C15 H15 Cl N2 O5 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C[C@@]23C=C[C@](C[C@@]2(C1)Cl)(C)O3.c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C[C@]23C=C[C@@](C[C@]2(C1)Cl)(C)O3
• Title of publication: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-6-methyl-2-(4-nitrophenylsulfonyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Authors of publication: Demircan, Aydın; Temel, Ersin; Kandemir, Muhammet Kasım; Çolak, Medine; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1628 - o1629
• a: 8.6049 ± 0.0005 Å
• b: 7.1949 ± 0.0003 Å
• c: 26.8195 ± 0.0015 Å
• α: 90°
• β: 101.186 ± 0.004°
• γ: 90°
• Cell volume: 1628.89 ± 0.15 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: 0.1448
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No