Information card for entry 8104725

Structure parameters

• Formula: C13 H17 Cl2 N O2
• Calculated formula: C13 H17 Cl2 N O2
• Title of publication: Selective biocatalytic synthesis and crystal structure of (2R,6R)-hydroxyketaminium chloride, C13H17Cl2NO2
• Authors of publication: Luelf, U. Joost; Reiss, Guido J.; Bokel, Ansgar; Urlacher, Vlada B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 4
• Pages of publication: 827 - 829
• a: 7.1486 ± 0.0003 Å
• b: 7.8265 ± 0.0003 Å
• c: 13.6579 ± 0.0005 Å
• α: 81.085 ± 0.003°
• β: 77.487 ± 0.004°
• γ: 73.335 ± 0.004°
• Cell volume: 711.13 ± 0.05 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No