Information card for entry 2218883

Structure parameters

• Common name: (S)-(+)-Ketamine hydrochloride
• Chemical name: (<i>S</i>)-(+)-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]methanaminium chloride
• Formula: C13 H17 Cl2 N O
• Calculated formula: C13 H17 Cl2 N O
• SMILES: [Cl-].Clc1ccccc1[C@]1([NH2+]C)C(=O)CCCC1
• Title of publication: (<i>S</i>)-(+)-Ketamine hydrochloride
• Authors of publication: Hakey, Patrick; Ouellette, Wayne; Zubieta, Jon; Korter, Timothy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1487
• a: 8.4338 ± 0.0004 Å
• b: 7.0715 ± 0.0004 Å
• c: 11.3524 ± 0.0006 Å
• α: 90°
• β: 101.875 ± 0.001°
• γ: 90°
• Cell volume: 662.56 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes