Information card for entry 1547044

Structure parameters

• Formula: C12 H14 Cl N O2
• Calculated formula: C12 H14 Cl N O2
• SMILES: Clc1ccccc1[C@@]1(N)C(=O)CC[C@@H](O)C1
• 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: 8.1094 ± 0.0002 Å
• b: 8.6923 ± 0.0002 Å
• c: 33.1247 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2334.94 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No