Information card for entry 1546801

Structure parameters

• Formula: C12 H17 Cl2 N O3
• Calculated formula: C12 H17 Cl2 N O3
• SMILES: Clc1ccccc1[C@]1([NH3+])C(=O)CC[C@@H](O)C1.[Cl-].O
• Title of publication: Synthesis and N-Methyl-d-aspartate (NMDA) Receptor Activity of Ketamine Metabolites.
• Authors of publication: Morris, Patrick J.; Moaddel, Ruin; Zanos, Panos; Moore, Curtis E.; Gould, Todd; Zarate, Jr, Carlos A; Thomas, Craig J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4572 - 4575
• a: 7.4051 ± 0.0006 Å
• b: 8.6895 ± 0.0008 Å
• c: 11.7644 ± 0.0011 Å
• α: 90°
• β: 107.588 ± 0.002°
• γ: 90°
• Cell volume: 721.61 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.027
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No