Information card for entry 1552398

Structure parameters

• Formula: C13 H12 O S
• Calculated formula: C13 H12 O S
• SMILES: c1(cccs1)/C=C/c1ccc(OC)cc1
• 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: 5.9726 ± 0.0003 Å
• b: 7.5101 ± 0.0004 Å
• c: 24.2373 ± 0.0013 Å
• α: 90°
• β: 92.823 ± 0.001°
• γ: 90°
• Cell volume: 1085.84 ± 0.1 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: 0.0395
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.088
• 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: Yes
• Has Fobs: No