Information card for entry 1555251

Structure parameters

• Formula: C18 H16 O S
• Calculated formula: C18 H16 O S
• SMILES: S(C1c2ccc(cc2C(=O)C=1c1ccc(cc1)C)C)C
• Title of publication: MeOTf-Induced Carboannulation of Isothiocyanates and Aryl Alkynes with C═S Bond Cleavage: Access to Indenones.
• Authors of publication: Zhao, Peng; Liu, Yu; Xi, Chanjuan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4388 - 4391
• a: 5.3543 ± 0.0011 Å
• b: 15.615 ± 0.003 Å
• c: 17.226 ± 0.003 Å
• α: 90°
• β: 93.57 ± 0.03°
• γ: 90°
• Cell volume: 1437.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No