Information card for entry 1517229

Structure parameters

• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: O1[C@@H]2[C@H]3[C@@H]([C@H]1CC(=C)[C@H](O)CC[C@@]2(O)C)C(=C)CC[C@@H]3C(C)C
• Title of publication: Total synthesis of the purported structure of sclerophytin f.
• Authors of publication: Clark, J. Stephen; Delion, Laetitia; Farrugia, Louis J.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4300 - 4303
• a: 17.4587 ± 0.0006 Å
• b: 17.4587 ± 0.0006 Å
• c: 10.7319 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2832.9 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No