Information card for entry 2229775

Structure parameters

• Common name: S-Norketamine
• Chemical name: (<i>S</i>)-2-Amino-2-(2-chlorophenyl)cyclohexanone
• Formula: C12 H14 Cl N O
• Calculated formula: C12 H14 Cl N O
• SMILES: [C@@]1(c2c(cccc2)Cl)(CCCCC1=O)N
• Title of publication: (<i>S</i>)-2-Amino-2-(2-chlorophenyl)cyclohexanone
• Authors of publication: Biermann, Manfred; Hardcastle, Kenneth I.; Moskalev, Nikolai V.; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o936
• a: 7.2437 ± 0.0005 Å
• b: 7.4244 ± 0.0005 Å
• c: 20.4794 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1101.38 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes