Information card for entry 2240611

Structure parameters

• Chemical name: (<i>E</i>)-Pent-2-enoic acid
• Formula: C5 H8 O2
• Calculated formula: C5 H8 O2
• SMILES: C(=O)(/C=C/CC)O
• Title of publication: Crystal structure of (<i>E</i>)-pent-2-enoic acid
• Authors of publication: Peppel, Tim; Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o316
• a: 6.7336 ± 0.0013 Å
• b: 6.7821 ± 0.0013 Å
• c: 7.2349 ± 0.0014 Å
• α: 67.743 ± 0.002°
• β: 75.518 ± 0.002°
• γ: 64.401 ± 0.002°
• Cell volume: 274.29 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes