Information card for entry 4110604

Structure parameters

• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: [C@@H]1(CC[C@H]2[C@H]1C[C@@]1([C@@]3([C@]2(C[C@H]1CC3=O)C=C)C(=O)OCC)C=C)C.[C@H]1(CC[C@@H]2[C@@H]1C[C@]1([C@]3([C@@]2(C[C@@H]1CC3=O)C=C)C(=O)OCC)C=C)C
• Title of publication: Synthesis of (-)-Sordarin
• Authors of publication: Shunsuke Chiba; Mitsuru Kitamura; Koichi Narasaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6931 - 6937
• a: 14.286 ± 0.007 Å
• b: 7.151 ± 0.003 Å
• c: 18.1 ± 0.009 Å
• α: 90 ± 0.002°
• β: 105.577 ± 0.003°
• γ: 90 ± 0.002°
• Cell volume: 1781.2 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0481
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKYa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No