Information card for entry 7232516

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: 10.0679 ± 0.0003 Å
• b: 8.2104 ± 0.0003 Å
• c: 28.6875 ± 0.0009 Å
• α: 90°
• β: 98.842 ± 0.003°
• γ: 90°
• Cell volume: 2343.17 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No