Information card for entry 1559444

Structure parameters

• Common name: (R,R)-Tartrate Salt of (‒)-(S)-Ketamine
• Formula: C17 H26 Cl N O9
• Calculated formula: C17 Cl N O9
• SMILES: Clc1c(cccc1)[C@]1([NH2+]C)CCCCC1=O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.O.O
• Title of publication: The Absolute Configuration of Ketamine ‒ a General Anaesthetic. The Crystal Structure of the (R,R)-Tartrate Salt of (‒)-(S)-Ketamine
• Authors of publication: Ratti-Moberg, Enrica; Groth, Per; Aasen, Arne Jorgen
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 108 - 110
• a: 7.245 ± 0.004 Å
• b: 11.637 ± 0.005 Å
• c: 22.993 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.5 ± 1.5 ų
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0424
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No