Information card for entry 7156046

Structure parameters

• Formula: C14 H23 N O2
• Calculated formula: C14 H23 N O2
• SMILES: O=C1CCCC[C@@H]1[C@@H]1N[C@@H]([C@@H](O)CC1)CC=C
• Title of publication: Asymmetric synthesis of (-)-sedacryptine through a diastereoselective Mannich reaction of N,O-acetals with ketones.
• Authors of publication: Liu, Yi-Wen; Ma, Rui-Jun; Yan, Jia-Hang; Zhou, Zhu; Wei, Bang-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 771 - 779
• a: 7.7672 ± 0.0002 Å
• b: 9.3611 ± 0.0003 Å
• c: 19.2665 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1400.86 ± 0.07 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: 0.0484
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No