Information card for entry 4025067

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: O(c1c(cc(cc1[C@@H](O)[C@@H]1OC(=O)C[C@H]1C=C)C)C)C
• Title of publication: Total Syntheses of All Stereoisomers of Phenatic Acid B
• Authors of publication: Rodney A. Fernandes; Asim K. Chowdhury
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8826 - 8829
• a: 8.2341 ± 0.0017 Å
• b: 9.967 ± 0.003 Å
• c: 18.314 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No