Information card for entry 4026907

Structure parameters

• Chemical name: 12-(4-Chlorobenzoyl)-2-methylbenzo[f]pyrido[1,2-a]indole-6, 11-dione
• Formula: C24 H14 Cl N O3
• Calculated formula: C24 H14 Cl N O3
• SMILES: Clc1ccc(C(=O)c2c3n(ccc(c3)C)c3C(=O)c4ccccc4C(=O)c23)cc1
• Title of publication: Copper(II)-Catalyzed Synthesis of Benzo[f]pyrido[1,2-a]indole-6,11-dione Derivatives via Naphthoquinone Difunctionalization Reaction
• Authors of publication: Yun Liu; Jin-Wei Sun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1191 - 1197
• a: 7.5 ± 0.0015 Å
• b: 10.077 ± 0.002 Å
• c: 12.947 ± 0.003 Å
• α: 73.78 ± 0.03°
• β: 84.08 ± 0.03°
• γ: 80.89 ± 0.03°
• Cell volume: 925.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No