Information card for entry 4120420

Structure parameters

• Common name: ZW03183
• Chemical name: toste79
• Formula: C14 H12 O2
• Calculated formula: C14 H12 O2
• SMILES: [C@H]1(c2ccc3ccccc3c2C(=O)C1)OC
• Title of publication: Gold(I)-Catalyzed Enantioselective Carboalkoxylation of Alkynes
• Authors of publication: Weiwei Zi; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12600 - 12603
• a: 8.3759 ± 0.0011 Å
• b: 10.6746 ± 0.0014 Å
• c: 11.5652 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0247
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes