Information card for entry 4128872

Structure parameters

• Formula: C19 H28 O4
• Calculated formula: C19 H28 O4
• SMILES: O=C1[C@H]2C[C@H]3[C@@]4(C1)[C@@H](C2)[C@@]1([C@@H]3OCOC)[C@@H](CC4)[C@@H](O)CCC1
• 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: 7.1018 ± 0.0002 Å
• b: 13.3284 ± 0.0003 Å
• c: 17.4801 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.59 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.98 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: 0.0284
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No