Information card for entry 4022757

Structure parameters

• Chemical name: 12-bromo-14-chloro-7,7-dimethyl-6,7,7a,8,14b,17-hexahydro-5H-benzo[5,6] pyrrolizino[2,1-c]naphtho[2,3-h]quinoline-5,17-dione
• Formula: C28 H20 Br Cl N2 O2
• Calculated formula: C28 H20 Br Cl N2 O2
• SMILES: Brc1cc2c(Cl)c3n(C[C@H]4C(Nc5c(ccc6C(=O)c7ccccc7C(=O)c56)[C@@H]34)(C)C)c2cc1.Brc1cc2c(Cl)c3n(C[C@@H]4C(Nc5c(ccc6C(=O)c7ccccc7C(=O)c56)[C@H]34)(C)C)c2cc1
• Title of publication: A New Entry to Polycyclic Indole Derivatives via Intramolecular Imino Diels-Alder Reaction: Observation of Unexpected Reaction
• Authors of publication: Vikram Gaddam; Rajagopal Nagarajan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3573 - 3576
• a: 21.701 ± 0.007 Å
• b: 13.626 ± 0.005 Å
• c: 7.846 ± 0.003 Å
• α: 90°
• β: 98.523 ± 0.006°
• γ: 90°
• Cell volume: 2294.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1124
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No