Information card for entry 1552396

Structure parameters

• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: s1ccc2ccc3cc(OC)cc(OC)c3c12
• 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: 10.3332 ± 0.0006 Å
• b: 14.5631 ± 0.0009 Å
• c: 15.1782 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2284.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No