Information card for entry 7152406

Structure parameters

• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: c1(cc(c(cc1)OCC=C)OCC=C)/C=C/C(=O)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: 8.7884 ± 0.0005 Å
• b: 9.8407 ± 0.0004 Å
• c: 17.4343 ± 0.001 Å
• α: 79.265 ± 0.003°
• β: 85.517 ± 0.004°
• γ: 66.444 ± 0.003°
• Cell volume: 1357.94 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No