Information card for entry 4126452

Structure parameters

• Formula: C19 H22 S
• Calculated formula: C19 H22 S
• SMILES: c1(ccc(cc1)C(C)(C)C)[C@@]1(C)C=C(C1)c1ccsc1
• Title of publication: Enantioselective Synthesis of Cyclobutenes by Intermolecular [2+2] Cycloaddition with Non-C2 Symmetric Digold Catalysts.
• Authors of publication: García-Morales, Cristina; Ranieri, Beatrice; Escofet, Imma; López-Suarez, Laura; Obradors, Carla; Konovalov, Andrey I.; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.3202 ± 0.0003 Å
• b: 6.0778 ± 0.0002 Å
• c: 16.2853 ± 0.0005 Å
• α: 90°
• β: 98.97 ± 0.003°
• γ: 90°
• Cell volume: 813.45 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No