Information card for entry 7133456

Structure parameters

• Formula: C9 H8 Cl2 O2
• Calculated formula: C9 H8 Cl2 O2
• Title of publication: Highly efficient synthesis of enantioenriched vicinal halohydrins <i>via</i> Ir-catalyzed asymmetric hydrogenation using dynamic kinetic resolution.
• Authors of publication: He, Bin; Chen, Gen-Qiang; Zhang, Xumu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 72
• Pages of publication: 9785 - 9788
• a: 8.7032 ± 0.0009 Å
• b: 4.8645 ± 0.0005 Å
• c: 11.7272 ± 0.0012 Å
• α: 90°
• β: 110.291 ± 0.003°
• γ: 90°
• Cell volume: 465.68 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No