Information card for entry 4030286

Structure parameters

• Formula: C24 H22 Br N O3
• Calculated formula: C24 H22 Br N O3
• SMILES: Brc1cc2c(n(c3c4c(cccc4)C=C(Cc23)C(=O)C)C(=O)OC(C)(C)C)cc1
• Title of publication: Formation of Cyclohepta[b]indole Scaffolds via Heck Cyclization: A Strategy for Structural Analogues of Ervatamine Group of Indole Alkaloid.
• Authors of publication: Goswami, Progyashree; Borah, Arun Jyoti; Phukan, Prodeep
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 438
• a: 16.9222 ± 0.0014 Å
• b: 10.4851 ± 0.0008 Å
• c: 23.796 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4222.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No