Information card for entry 7232515

Structure parameters

• Formula: C13 H16 Cl N O
• Calculated formula: C13 H16 Cl N O
• Title of publication: Expedient preparation of active pharmaceutical ingredient ketamine under sustainable continuous flow conditions
• Authors of publication: Kassin, Victor-Emmanuel H.; Gérardy, Romaric; Toupy, Thomas; Collin, Diégo; Salvadeo, Elena; Toussaint, François; Van Hecke, Kristof; Monbaliu, Jean-Christophe M.
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2952
• a: 6.7087 ± 0.0003 Å
• b: 8.9522 ± 0.0003 Å
• c: 10.805 ± 0.0004 Å
• α: 76.216 ± 0.003°
• β: 82.767 ± 0.003°
• γ: 72.956 ± 0.003°
• Cell volume: 601.45 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No