Information card for entry 4126449

Structure parameters

• Formula: C17 H15 Br
• Calculated formula: C17 H15 Br
• SMILES: Brc1ccc(C2=C[C@](c3ccccc3)(C2)C)cc1
• 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: 6.0054 ± 0.0007 Å
• b: 31.426 ± 0.004 Å
• c: 7.3514 ± 0.001 Å
• α: 90°
• β: 90.918 ± 0.007°
• γ: 90°
• Cell volume: 1387.2 ± 0.3 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: 0.0864
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No