Information card for entry 4022755

Structure parameters

• Chemical name: 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 H21 Cl N2 O2
• Calculated formula: C28 H21 Cl N2 O2
• SMILES: Clc1c2n(C[C@@H]3C(Nc4c(ccc5C(=O)c6ccccc6C(=O)c45)[C@H]23)(C)C)c2c1cccc2.Clc1c2n(C[C@H]3C(Nc4c(ccc5C(=O)c6ccccc6C(=O)c45)[C@@H]23)(C)C)c2c1cccc2
• 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: 9.207 ± 0.0006 Å
• b: 11.4137 ± 0.0008 Å
• c: 11.9039 ± 0.0008 Å
• α: 62.674 ± 0.001°
• β: 88.685 ± 0.001°
• γ: 81.265 ± 0.001°
• Cell volume: 1096.89 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No