Information card for entry 4037064

Structure parameters

• Formula: C17 H20 N2
• Calculated formula: C17 H20 N2
• SMILES: [nH]1c2ccccc2c2[C@@H]3N4CCC[C@]3(CCc12)CC4.[nH]1c2ccccc2c2[C@H]3N4CCC[C@@]3(CCc12)CC4
• 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: 11.2237 ± 0.0003 Å
• b: 10.5952 ± 0.0003 Å
• c: 11.5492 ± 0.0002 Å
• α: 90°
• β: 90.1718 ± 0.0015°
• γ: 90°
• Cell volume: 1373.39 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No