Information card for entry 8105371

Structure parameters

• Common name: (2R,4S)-hydroxyketamine
• Chemical name: (2R,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylamino)-cyclohexanone
• Formula: C13 H16 Cl N O2
• Calculated formula: C13 H16 Cl N O2
• SMILES: Clc1c([C@@]2(NC)C(=O)CC[C@H](O)C2)cccc1
• Title of publication: Enzyme-mediated synthesis and crystal structure of (2R,4S)-hydroxyketamine, C13H16ClNO2
• Authors of publication: Reiss, Guido J.; Urlacher, Vlada B.; Luelf, U. Joost
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1037 - 1039
• a: 7.4945 ± 0.0007 Å
• b: 7.2336 ± 0.0006 Å
• c: 11.5401 ± 0.001 Å
• α: 90°
• β: 92.555 ± 0.002°
• γ: 90°
• Cell volume: 624.99 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No