Information card for entry 4518182

Structure parameters

• Formula: C8 H15 Cl O
• Calculated formula: C8 H15 Cl O
• 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: 6.2973 ± 0.0002 Å
• b: 5.2861 ± 0.0002 Å
• c: 12.6948 ± 0.0005 Å
• α: 90°
• β: 93.567 ± 0.003°
• γ: 90°
• Cell volume: 421.77 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No