Information card for entry 4035517

Structure parameters

• Chemical name: (6S,9aS)-6-Hydroxymethyl-8-methyl-1,2,3,6,9,9a-hexahydroquinolizin-4(4H)-one
• Formula: C11 H17 N O2
• Calculated formula: C11 H17 N O2
• SMILES: N12C(=O)CCC[C@H]1CC(=C[C@H]2CO)C
• Title of publication: Iterative Synthetic Strategy for Azaphenalene Alkaloids. Total Synthesis of (-)-9a epi-Hippocasine.
• Authors of publication: Alujas-Burgos, Sílvia; Oliveras-González, Cristina; Álvarez-Larena, Ángel; Bayón, Pau; Figueredo, Marta
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5052 - 5057
• a: 7.9924 ± 0.0004 Å
• b: 10.8848 ± 0.0005 Å
• c: 12.0467 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1048.01 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No