Information card for entry 1546798

Structure parameters

• Formula: C29 H28 N2 O6 S
• Calculated formula: C29 H28 N2 O6 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]2NC(C(=C\c3ccccc3)\[C@H]12)(C(=O)OCC)C(=O)OCC)c1ccccc1.S(=O)(=O)(N1c2ccccc2[C@H]2NC(C(=C\c3ccccc3)\[C@@H]12)(C(=O)OCC)C(=O)OCC)c1ccccc1
• 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: 12.4154 ± 0.0013 Å
• b: 10.9297 ± 0.0011 Å
• c: 19.168 ± 0.002 Å
• α: 90°
• β: 100.793 ± 0.002°
• γ: 90°
• Cell volume: 2555 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0926
• 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