Information card for entry 1547008

Structure parameters

• Formula: C26 H30 N2 O6 S
• Calculated formula: C26 H30 N2 O6 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]2NC(C(=C)[C@H]12)(C(=O)OCC)C(=O)OCC)c1c(cc(cc1C)C)C.S(=O)(=O)(N1c2ccccc2[C@H]2NC(C(=C)[C@@H]12)(C(=O)OCC)C(=O)OCC)c1c(cc(cc1C)C)C
• Title of publication: Sequential [1 + 4]- and [2 + 3]-Annulation of Prop-2-ynylsulfonium Salts: Access to Hexahydropyrrolo[3,2-b]indoles.
• Authors of publication: Jia, Penghao; Zhang, Qinglong; Ou, Qima; Huang, You
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4664 - 4667
• a: 8.676 ± 0.0008 Å
• b: 10.2291 ± 0.0011 Å
• c: 15.0456 ± 0.0019 Å
• α: 88.703 ± 0.008°
• β: 82.757 ± 0.007°
• γ: 70.564 ± 0.006°
• Cell volume: 1248.9 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No