Information card for entry 4037065

Structure parameters

• Formula: C20 H27 N3 O2
• Calculated formula: C20 H27 N3 O2
• SMILES: [nH]1c2ccccc2c2C3=NCCCC3(CCc12)CC(=O)N(C)C.OC
• Title of publication: A Formal Total Synthesis of (±)-Kopsihainanine A Using a Raney-Cobalt Mediated Reductive Cyclization Route to Polyhydroquinolines.
• Authors of publication: Tan, Shen H.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 8022 - 8028
• a: 8.3982 ± 0.0001 Å
• b: 10.5143 ± 0.0002 Å
• c: 20.8016 ± 0.0004 Å
• α: 90°
• β: 94.8955 ± 0.001°
• γ: 90°
• Cell volume: 1830.11 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9581
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No