Information card for entry 4027611

Structure parameters

• Formula: C15 H20 O7
• Calculated formula: C15 H20 O7
• SMILES: C=CCOC(=O)[C@@H]1[C@H]([C@@](C)(OC)O[C@]21C(=CC(=O)O2)OC)C.C=CCOC(=O)[C@H]1[C@@H]([C@](C)(OC)O[C@@]21C(=CC(=O)O2)OC)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: 9.2917 ± 0.001 Å
• b: 18.442 ± 0.002 Å
• c: 19.455 ± 0.002 Å
• α: 90°
• β: 94.085 ± 0.004°
• γ: 90°
• Cell volume: 3325.3 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No