Information card for entry 1552395

Structure parameters

• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: s1ccc2c1ccc1cc(OC)c(OC)cc21
• Title of publication: Synthesis of the fused heterocyclic systems via Mallory photoreaction of arylthienylethenes
• Authors of publication: Dyachenko , Natalia V.; Khoroshutin, Andrey V.; Sotnikova, Yulia; Karnoukhova, Valentina A.; Tokarev, Sergey; Anisimov, Alexander V.; Fedorov, Yury V.; Fedorova, Olga
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2019
• a: 5.1488 ± 0.0012 Å
• b: 10.707 ± 0.002 Å
• c: 20.672 ± 0.005 Å
• α: 90°
• β: 91.856 ± 0.004°
• γ: 90°
• Cell volume: 1139 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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 all reflections: 0.1767
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No