Information card for entry 4030287

Structure parameters

• Formula: C24 H23 Br2 N O3
• Calculated formula: C24 H23 Br2 N O3
• SMILES: Brc1c(/C=C(\Cc2cn(C(=O)OC(C)(C)C)c3c2cc(Br)cc3)C(=O)C)cccc1
• 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: 13.2694 ± 0.0007 Å
• b: 11.5931 ± 0.0006 Å
• c: 15.3462 ± 0.0008 Å
• α: 90°
• β: 108.069 ± 0.003°
• γ: 90°
• Cell volume: 2244.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No