Information card for entry 7225200

Structure parameters

• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: OC(=O)/C=C/c1c(OC)cc(OC)cc1
• 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: 7.5522 ± 0.0009 Å
• b: 8.1546 ± 0.001 Å
• c: 8.99 ± 0.0011 Å
• α: 91.546 ± 0.002°
• β: 111.209 ± 0.002°
• γ: 94.653 ± 0.002°
• Cell volume: 513.5 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No