Information card for entry 7158217

Structure parameters

• Common name: Rupestine D
• Chemical name: Rupestine D
• Formula: C14 H19 N O
• Calculated formula: C14 H19 N O
• SMILES: O=C([C@@H]1Cc2nc(ccc2[C@@H](C)CC1)C)C
• Title of publication: Enantioselective construction of substituted pyridine and a seven-membered carbocyclic skeleton: biomimetic synthesis of (-)-rupestine D, (-)-guaipyridine, (-)-epiguaipyridine, and (-)-cananodine and their stereoisomers.
• Authors of publication: Zhang, Cun; Wang, Bianlin; Aibibula, Paruke; Zhao, Jiangyu; Aisa, Haji Akber
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 7081 - 7084
• a: 4.9824 ± 0.0002 Å
• b: 11.7685 ± 0.0005 Å
• c: 10.6674 ± 0.0005 Å
• α: 90°
• β: 101.617 ± 0.002°
• γ: 90°
• Cell volume: 612.67 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No