Information card for entry 7057862

Structure parameters

• Chemical name: (S)-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: 6.5215 ± 0.0003 Å
• b: 13.1197 ± 0.0005 Å
• c: 15.0635 ± 0.0006 Å
• α: 90°
• β: 91.4163 ± 0.0008°
• γ: 90°
• Cell volume: 1288.44 ± 0.09 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0253
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No