Information card for entry 7057861

Structure parameters

• Chemical name: (RS)-deschloroketamine
• Formula: C13 H18 Cl N O
• Calculated formula: C13 H18 Cl N O
• Title of publication: Synthesis, absolute configuration and in vitro cytotoxicity of deschloroketamine enantiomers: rediscovered and abused dissociative anaesthetic
• Authors of publication: Jurásek, Bronislav; Králík, František; Rimpelová, Silvie; Čejka, Jan; Setnička, Vladimír; Ruml, Tomáš; Kuchař, Martin; Kohout, Michal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19360
• a: 6.4939 ± 0.0003 Å
• b: 13.2876 ± 0.0006 Å
• c: 14.9655 ± 0.0007 Å
• α: 90°
• β: 92.9591 ± 0.0012°
• γ: 90°
• Cell volume: 1289.63 ± 0.1 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9535
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No