Information card for entry 2239993

Structure parameters

• Chemical name: (±)-(3a<i>R</i>,5<i>R</i>,8b<i>R</i>)-5-Hydroperoxy-2-phenyl-6-tosyl-4,5,6,8b-tetrahydropyrrolo[3,4-<i>e</i>]indole-1,3(2<i>H</i>,3a<i>H</i>)-dione
• Formula: C23 H20 N2 O6 S
• Calculated formula: C23 H20 N2 O6 S
• SMILES: S(=O)(=O)(n1ccc2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C[C@H](OO)c12)c1ccc(C)cc1.S(=O)(=O)(n1ccc2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C[C@@H](OO)c12)c1ccc(C)cc1
• Title of publication: Crystal structure of (±)-(3a<i>R</i>,5<i>R</i>,8b<i>R</i>)-5-hydroperoxy-2-phenyl-6-tosyl-4,5,6,8b-tetrahydropyrrolo[3,4-<i>e</i>]indole-1,3(2<i>H</i>,3a<i>H</i>)-dione
• Authors of publication: Noland, Wayland E.; Gullickson, Glen C.; Dickson, Rozalin R.; Groess, Leah L.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 192 - 195
• a: 8.6563 ± 0.0013 Å
• b: 9.8819 ± 0.0015 Å
• c: 13.533 ± 0.002 Å
• α: 102.068 ± 0.003°
• β: 107.786 ± 0.002°
• γ: 96.364 ± 0.002°
• Cell volume: 1058.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes