Information card for entry 4128746

Structure parameters

• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: O1C[C@H]2[C@@H]([C@H]2C1=O)c1ccccc1
• Title of publication: Stereodivergent Intramolecular Cyclopropanation Enabled by Engineered Carbene Transferases.
• Authors of publication: Chandgude, Ajay L.; Ren, Xinkun; Fasan, Rudi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9145 - 9150
• a: 5.5659 ± 0.0001 Å
• b: 9.7305 ± 0.0002 Å
• c: 7.6693 ± 0.0001 Å
• α: 90°
• β: 92.853 ± 0.001°
• γ: 90°
• Cell volume: 414.847 ± 0.013 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0284
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No