Information card for entry 7152404

Structure parameters

• Formula: C14 H24 O8
• Calculated formula: C14 H24 O8
• SMILES: [C@@]1(C[C@H]([C@@H]2[C@@H](C1)O[C@]([C@](C)(O2)OC)(C)OC)O)(C(=O)OC)O
• Title of publication: First diastereoselective synthesis of methyl caffeoyl- and feruloyl-muco-quinates.
• Authors of publication: Jaiswal, Rakesh; Dickman, Michael H.; Kuhnert, Nikolai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 5266 - 5277
• a: 9.0784 ± 0.0008 Å
• b: 9.583 ± 0.0007 Å
• c: 9.3296 ± 0.0009 Å
• α: 90°
• β: 104.683 ± 0.004°
• γ: 90°
• Cell volume: 785.15 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No