Information card for entry 4128745

Structure parameters

• Formula: C11 H9 Br O2
• Calculated formula: C11 H9 Br O2
• SMILES: Brc1ccc([C@@H]2[C@@H]3[C@H]2COC3=O)cc1
• 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: 5.6119 ± 0.0001 Å
• b: 9.6719 ± 0.0002 Å
• c: 8.9813 ± 0.0002 Å
• α: 90°
• β: 97.545 ± 0.002°
• γ: 90°
• Cell volume: 483.264 ± 0.017 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No