Information card for entry 4128870

Structure parameters

• Formula: C25 H35 N O3
• Calculated formula: C25 H35 N O3
• SMILES: O[C@]12CCC[C@@]3([C@]41C(=NC3)[C@@H]1[C@@]3([C@H]2C[C@H](C1)C(=C)[C@H]3OC(=O)[C@H](CC)C)CC4)C
• Title of publication: Asymmetric Total Synthesis of Arcutinidine, Arcutinine, and Arcutine.
• Authors of publication: Zhou, Shupeng; Xia, Kaifu; Leng, Xuebing; Li, Ang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13718 - 13723
• a: 7.2979 ± 0.0002 Å
• b: 12.0524 ± 0.0004 Å
• c: 23.9963 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.65 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.94 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: 0.0605
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No