Information card for entry 7232514

Structure parameters

• Formula: C12 H13 Cl O2
• Calculated formula: C12 H13 Cl O2
• 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: 7.1261 ± 0.0004 Å
• b: 8.1012 ± 0.0006 Å
• c: 18.5115 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1068.67 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No