Information card for entry 1502759

Structure parameters

• Formula: C15 H16 O2 S
• Calculated formula: C15 H12 O2 S
• SMILES: S(C(=O)/C=C/c1ccc(O)cc1)c1ccccc1
• Title of publication: Photochemical reaction of p-hydroxycinnamic-thiophenyl ester in the microcrystalline state.
• Authors of publication: Usman, Anwar; Asahi, Tsuyoshi; Sugiyama, Teruki; Masuhara, Hiroshi; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 45
• Pages of publication: 14233 - 14240
• a: 16.5638 ± 0.0003 Å
• b: 7.514 ± 0.0001 Å
• c: 20.8421 ± 0.0004 Å
• α: 90°
• β: 99.4965 ± 0.0013°
• γ: 90°
• Cell volume: 2558.47 ± 0.08 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No