Information card for entry 2240890

Structure parameters

• Chemical name: (<i>E</i>)-dodec-2-enoic acid
• Formula: C12 H22 O2
• Calculated formula: C12 H22 O2
• SMILES: C(=O)(/C=C/CCCCCCCCC)O
• Title of publication: Crystal structure of (<i>E</i>)-dodec-2-enoic acid
• Authors of publication: Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o528 - o529
• a: 4.6475 ± 0.0002 Å
• b: 5.4169 ± 0.0002 Å
• c: 24.7041 ± 0.001 Å
• α: 91.547 ± 0.002°
• β: 91.788 ± 0.002°
• γ: 102.316 ± 0.0019°
• Cell volume: 606.96 ± 0.04 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: 0.0482
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes