Information card for entry 7107506

Structure parameters

• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• SMILES: O=C(OC)/C(=C1\C[C@@H]2[C@]([C@@H]3C[C@@H]3C2=C)(CC1)C)C
• Title of publication: Total synthesis of (+)-chloranthalactone F
• Authors of publication: Gang Zhao; Shan Qian
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3530
• a: 7.0704 ± 0.0014 Å
• b: 9.5189 ± 0.0019 Å
• c: 20.411 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1373.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No