Information card for entry 8102197

Structure parameters

• Chemical name: (2Z,4E)-3-hydroxy-5-phenyl-penta-2,4-dienonic acid methyl ester
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: c1ccc(cc1)/C=C/C(=C/C(=O)OC)/O
• Title of publication: Crystal structure of (2Z,4E)-3-hydroxy-5-phenyl-penta-2,4-dienonic acid methyl ester, (C6H5)(CH)2COH(CH)CO2CH3
• Authors of publication: Constantin Mamat; Martin Köckerling; Christine Geers
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 19
• a: 9.5426 ± 0.0004 Å
• b: 5.6908 ± 0.0002 Å
• c: 19.4581 ± 0.0008 Å
• α: 90°
• β: 93.416 ± 0.003°
• γ: 90°
• Cell volume: 1054.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No