Information card for entry 4518183

Structure parameters

• Formula: C9 H15 Cl O2
• Calculated formula: C9 H15 Cl O2
• SMILES: Cl[C@@H]1[C@H](C(=O)C(C[C@@H]1O)(C)C)C
• Title of publication: Multienzymatic Stereoselective Reduction of Tetrasubstituted Cyclic Enones to Halohydrins with Three Contiguous Stereogenic Centers
• Authors of publication: Venturi, Silvia; Brenna, Elisabetta; Colombo, Danilo; Fraaije, Marco W.; Gatti, Francesco G.; Macchi, Piero; Monti, Daniela; Trajkovic, Milos; Zamboni, Emilio
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 13050 - 13057
• a: 7.2887 ± 0.0001 Å
• b: 9.0165 ± 0.0002 Å
• c: 15.2516 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1002.31 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No