Information card for entry 1558965

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: O(C)C(=O)C1=C(CCCC1)C(=O)c1ccc(OC)cc1
• Title of publication: Comparison of the Photochemistry of Acyclic and Cyclic 4-(4-Methoxy-Phenyl)-4-Oxo-but-2-Enoate Ester Derivatives.
• Authors of publication: Sarkar, Sujan K.; Ranaweera, R. A. A. Upul; Merugu, Rajkumar; Abdelaziz, Nayera M.; Robinson, Jendai E.; Day, Heidi A.; Krause, Jeanette A.; Gudmundsdottir, Anna D.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2020
• a: 11.484 ± 0.003 Å
• b: 9.814 ± 0.003 Å
• c: 12.602 ± 0.003 Å
• α: 90°
• β: 96.815 ± 0.004°
• γ: 90°
• Cell volume: 1410.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No