Information card for entry 2208918

Structure parameters

• Chemical name: (E)-3-(3-Phenylpropoxy)but-2-enoic acid
• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: OC(=O)/C=C(/OCCCc1ccccc1)C
• Title of publication: (<i>E</i>)-3-(3-Phenylpropoxy)but-2-enoic acid
• Authors of publication: Jing Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1994 - o1995
• a: 8.8008 ± 0.0009 Å
• b: 9.0837 ± 0.0009 Å
• c: 15.7827 ± 0.0017 Å
• α: 90°
• β: 101.47 ± 0.002°
• γ: 90°
• Cell volume: 1236.5 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes