Information card for entry 4038509

Structure parameters

• Formula: C13 H17 Cl2 N O
• Calculated formula: C13 H17 Cl2 N O
• Title of publication: Process for (<i>S</i>)-Ketamine and (<i>S</i>)-Norketamine via Resolution Combined with Racemization.
• Authors of publication: Gao, Shenghua; Gao, Xuezhi; Wu, Zenong; Li, Houyong; Yang, Zhezhou; Zhang, Fuli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8656 - 8664
• a: 8.5612 ± 0.0003 Å
• b: 7.1443 ± 0.0002 Å
• c: 11.337 ± 0.0003 Å
• α: 90°
• β: 101.245 ± 0.001°
• γ: 90°
• Cell volume: 680.1 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No