Information card for entry 2238602

Structure parameters

• Common name: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-2-[(4-nitrophenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Chemical name: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-2-[(4-nitrophenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Formula: C14 H13 Cl N2 O5 S
• Calculated formula: C14 H13 Cl N2 O5 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C[C@]23C=C[C@H](C[C@]2(C1)Cl)O3.c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C[C@@]23C=C[C@@H](C[C@@]2(C1)Cl)O3
• Title of publication: (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-2-[(4-nitrophenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
• Authors of publication: Temel, Ersin; Demircan, Aydın; Kandemir, Muhammet Kasım; Çolak, Medine; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1551 - o1552
• a: 7.5193 ± 0.0003 Å
• b: 9.7278 ± 0.0004 Å
• c: 20.7616 ± 0.0007 Å
• α: 90°
• β: 93.659 ± 0.003°
• γ: 90°
• Cell volume: 1515.54 ± 0.1 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: 0.062
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No