Information card for entry 1516347

Structure parameters

• Common name: alpha-trans-cinnamic acid
• Chemical name: (E)-3-phenylprop-2-enoic acid
• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: C(\C=C\c1ccccc1)(O)=O
• Title of publication: Kinetics of the single-crystal to single-crystal two-photon photodimerization of alpha-trans-cinnamic acid to alpha-truxillic acid.
• Authors of publication: Benedict, Jason B.; Coppens, Philip
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 13
• Pages of publication: 3116 - 3120
• a: 5.6283 ± 0.0002 Å
• b: 17.9569 ± 0.0007 Å
• c: 7.7399 ± 0.0003 Å
• α: 90°
• β: 96.844 ± 0.001°
• γ: 90°
• Cell volume: 776.67 ± 0.05 ų
• Cell temperature: 280 ± 2 K
• Ambient diffraction temperature: 280 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No