Information card for entry 1552392

Structure parameters

• Formula: C13 H10 O S
• Calculated formula: C13 H10 O S
• SMILES: s1ccc2c1ccc1ccc(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: 6.0379 ± 0.0003 Å
• b: 10.4847 ± 0.0005 Å
• c: 16.1404 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1021.78 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No