Information card for entry 4128874

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O=C1O[C@H]2[C@]34[C@H]1CCC[C@]3(O)[C@H]1[C@]3([C@@H]2C[C@@H](C1)C(=O)C3)CC4
• 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: 7.644 ± 0.0001 Å
• b: 13.4193 ± 0.0003 Å
• c: 14.4712 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.41 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No