Information card for entry 1553895

Structure parameters

• Chemical name: 9b-(2-bromobenzyl)-5-methyl-5,9b-dihydropyrrolizino[3,2-b]indol-10(4aH)-one
• Formula: C21 H17 Br N2 O
• Calculated formula: C21 H17 Br N2 O
• SMILES: Brc1c(C[C@]23c4c(N([C@H]2n2c(C3=O)ccc2)C)cccc4)cccc1.Brc1c(C[C@@]23c4c(N([C@@H]2n2c(C3=O)ccc2)C)cccc4)cccc1
• Title of publication: Cesium carbonate promoted cascade reaction involving DMF as a reactant for the synthesis of dihydropyrrolizino[3,2-b]indol-10-ones
• Authors of publication: Zhang, Qianqian; Song, Chuanjun; Huang, He; Zhang, Kun; Chang, Junbiao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 80
• a: 8.7889 ± 0.0018 Å
• b: 8.9182 ± 0.0018 Å
• c: 22.444 ± 0.005 Å
• α: 90°
• β: 91.02 ± 0.03°
• γ: 90°
• Cell volume: 1758.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No