Information card for entry 4038615

Structure parameters

• Formula: C21 H32 O5
• Calculated formula: C21 H32 O5
• SMILES: O[C@]12[C@@H]3C[C@@H]4C[C@H]5[C@]3(C(=O)C4(OC)OC)CC[C@@]1([C@H]5O)C(C)(CCC2)C.O[C@@]12[C@H]3C[C@H]4C[C@@H]5[C@@]3(C(=O)C4(OC)OC)CC[C@]1([C@@H]5O)C(C)(CCC2)C
• Title of publication: Formal Total Synthesis of Atropurpuran.
• Authors of publication: Suzuki, Takahiro; Koyama, Takeshi; Nakanishi, Kenta; Kobayashi, Susumu; Tanino, Keiji
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.7358 ± 0.0002 Å
• b: 24.4825 ± 0.0003 Å
• c: 7.6319 ± 0.0001 Å
• α: 90°
• β: 100.777 ± 0.001°
• γ: 90°
• Cell volume: 1787.03 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No