Information card for entry 4027612

Structure parameters

• Formula: C12 H16 O7
• Calculated formula: C12 H16 O7
• SMILES: O(C)C(=O)[C@@H]1[C@]2(OC(=O)C=C2OC)O[C@@](O)([C@H]1C)C.O(C)C(=O)[C@H]1[C@@]2(OC(=O)C=C2OC)O[C@](O)([C@@H]1C)C
• Title of publication: Syntheses of Papyracillic Acids: Application of the Tandem Chain Extension-Acylation Reaction
• Authors of publication: Jennifer R. Mazzone; Charles K. Zercher
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9171 - 9178
• a: 7.8514 ± 0.0009 Å
• b: 10.0365 ± 0.0011 Å
• c: 17.1 ± 0.002 Å
• α: 90°
• β: 92.832 ± 0.004°
• γ: 90°
• Cell volume: 1345.8 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No