Information card for entry 7225196

Structure parameters

• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O=C(O)/C=C\c1c(OCC=C)cccc1
• Title of publication: Solid-state photochemistry of cis-cinnamic acids: a competition between [2 + 2] addition and cis‒trans isomerization
• Authors of publication: Veerakanellore, Giri Babu; Captain, Burjor; Ramamurthy, V.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4708
• a: 4.0982 ± 0.0003 Å
• b: 13.3942 ± 0.0009 Å
• c: 20.0019 ± 0.0014 Å
• α: 90°
• β: 91.125 ± 0.001°
• γ: 90°
• Cell volume: 1097.73 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No