Information card for entry 4033106

Structure parameters

• Formula: C40 H40 Cl N O2
• Calculated formula: C40 H40 Cl N O2
• SMILES: Clc1ccc(c2nc3c(c(C4=CC[C@H]5[C@@H]6CC=C7[C@]([C@H]6CC[C@]45C)(C)CC[C@H](OC(=O)C)C7)c2)c2c(cccc2)cc3)cc1
• Title of publication: Camphorsulfonic Acid Catalyzed One-Pot Three-Component Reaction for the Synthesis of Fused Quinoline and Benzoquinoline Derivatives.
• Authors of publication: Gattu, Radhakrishna; Bagdi, Prasanta Ray; Basha, R. Sidick; Khan, Abu T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12416 - 12429
• a: 7.3419 ± 0.0007 Å
• b: 15.3072 ± 0.0012 Å
• c: 14.5765 ± 0.0014 Å
• α: 90°
• β: 90.222 ± 0.01°
• γ: 90°
• Cell volume: 1638.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No