Information card for entry 1517230

Structure parameters

• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: O1[C@H]2[C@@H]3[C@H]([C@@H]1CC(=CCC[C@]2(O)C)C)C(=O)CC[C@H]3C(=O)C.O1[C@@H]2[C@H]3[C@@H]([C@H]1CC(=CCC[C@@]2(O)C)C)C(=O)CC[C@@H]3C(=O)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: 8.1038 ± 0.0002 Å
• b: 13.1776 ± 0.0003 Å
• c: 16.2542 ± 0.0004 Å
• α: 71.565 ± 0.001°
• β: 85.809 ± 0.001°
• γ: 75.309 ± 0.001°
• Cell volume: 1592.81 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0426
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No