Information card for entry 4027613

Structure parameters

• Formula: C13 H18 O7
• Calculated formula: C13 H18 O7
• SMILES: COC1=CC(=O)O[C@]21[C@H](C(=O)OC)[C@@H](C)[C@](C)(O2)OC.COC1=CC(=O)O[C@@]21[C@@H](C(=O)OC)[C@H](C)[C@@](C)(O2)OC
• 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: 9.2928 ± 0.0013 Å
• b: 9.495 ± 0.0015 Å
• c: 10.1967 ± 0.0017 Å
• α: 92.191 ± 0.005°
• β: 116.979 ± 0.005°
• γ: 111.629 ± 0.005°
• Cell volume: 722.1 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No