Information card for entry 1508626

Structure parameters

• Formula: C34 H30 Br N3 O6 S
• Calculated formula: C34 H30 Br N3 O6 S
• SMILES: Brc1cc2N([C@@H]3N(S(=O)(=O)c4ccc(N(=O)=O)cc4)CC[C@@]3(c2cc1)CCC(=O)c1ccccc1)CCC(=O)c1ccccc1
• Title of publication: Enantioselective construction of pyrroloindolines via chiral phosphoric acid catalyzed cascade Michael addition-cyclization of tryptamines.
• Authors of publication: Cai, Quan; Liu, Chuan; Liang, Xiao-Wei; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4588 - 4590
• a: 10.0277 ± 0.0002 Å
• b: 10.0277 ± 0.0002 Å
• c: 61.0217 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6136 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No