Information card for entry 4127778

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O(C)c1ccc2[C@H](O)[C@@]3([C@H](O)CCC=C3C=C)CCc2c1O.O(C)c1ccc2[C@@H](O)[C@]3([C@@H](O)CCC=C3C=C)CCc2c1O
• Title of publication: 13-Step Total Synthesis of Atropurpuran.
• Authors of publication: Xie, Shengling; Chen, Gui; Yan, Hao; Hou, Jieping; He, Yongping; Zhao, Tongyun; Xu, Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3435 - 3439
• a: 9.1614 ± 0.0006 Å
• b: 9.5112 ± 0.0006 Å
• c: 10.1222 ± 0.0006 Å
• α: 63.418 ± 0.002°
• β: 76.896 ± 0.002°
• γ: 74.291 ± 0.002°
• Cell volume: 753.58 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No