Information card for entry 7107630

Structure parameters

• Formula: C19 H15 Br O
• Calculated formula: C19 H15 Br O
• SMILES: Brc1ccc(cc1)[C@@H]1C[C@@]1(C#Cc1ccccc1)C(=O)C
• Title of publication: Kinetic resolution of 1-(1-alkynyl)cyclopropyl ketones by gold(I)-catalyzed asymmetric [4+3]cycloaddition with nitrones: scope, mechanism and applications
• Authors of publication: Yanqing Zhang; Junliang Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4710
• a: 5.3417 ± 0.0012 Å
• b: 9.098 ± 0.002 Å
• c: 32.164 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0751
• 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