Information card for entry 2240652

Structure parameters

• Chemical name: (<i>E</i>)-Hex-2-enoic acid
• Formula: C6 H10 O2
• Calculated formula: C6 H10 O2
• SMILES: OC(=O)/C=C/CCC
• Title of publication: Crystal structure of (<i>E</i>)-hex-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: o323
• a: 6.8556 ± 0.0003 Å
• b: 6.9894 ± 0.0003 Å
• c: 7.4967 ± 0.0003 Å
• α: 79.477 ± 0.001°
• β: 80.62 ± 0.001°
• γ: 63.654 ± 0.001°
• Cell volume: 315.12 ± 0.02 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: 0.0358
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes