Information card for entry 4022756

Structure parameters

• Chemical name: 12,14-dichloro-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: C56 H40 Cl4 N4 O4
• Calculated formula: C56 H40 Cl4 N4 O4
• SMILES: Clc1c2n(C[C@H]3C(Nc4c(ccc5C(=O)c6ccccc6C(=O)c45)[C@@H]23)(C)C)c2c1cc(Cl)cc2.Clc1c2n(C[C@@H]3C(Nc4c(ccc5C(=O)c6ccccc6C(=O)c45)[C@H]23)(C)C)c2c1cc(Cl)cc2
• 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: 11.9652 ± 0.0014 Å
• b: 23.078 ± 0.003 Å
• c: 17.208 ± 0.002 Å
• α: 90°
• β: 102.416 ± 0.002°
• γ: 90°
• Cell volume: 4640.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2182
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No