Information card for entry 7151317

Structure parameters

• Formula: C14 H22 O
• Calculated formula: C14 H22 O
• SMILES: O=C1[C@@H]2CC[C@@H](C[C@H]2[C@@H](CC1)C(=C)C)C
• Title of publication: The first total synthesis of xenitorins B and C: assignment of absolute configuration.
• Authors of publication: Chang, Wen-Sheng; Shia, Kak-Shan; Liu, Hsing-Jang; Wei Ly, Tai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 20
• Pages of publication: 3751 - 3753
• a: 9.1809 ± 0.0018 Å
• b: 6.4336 ± 0.0012 Å
• c: 11.416 ± 0.002 Å
• α: 90°
• β: 108.32 ± 0.004°
• γ: 90°
• Cell volume: 640.1 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No