Information card for entry 4128147

Structure parameters

• Formula: C14 H15 N O
• Calculated formula: C14 H15 N O
• SMILES: n12c(c(c3c1cccc3)C)CC(CC2=O)C
• Title of publication: Enantioselective Total Synthesis of (+)-Arboridinine.
• Authors of publication: Zhang, Zhen; Xie, Sujun; Cheng, Bin; Zhai, Hongbin; Li, Yun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 7147 - 7154
• a: 13.263 ± 0.003 Å
• b: 11.842 ± 0.002 Å
• c: 15.897 ± 0.003 Å
• α: 90°
• β: 110.521 ± 0.003°
• γ: 90°
• Cell volume: 2338.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No