Information card for entry 1547049

Structure parameters

• Formula: C12 H14 Cl N O2
• Calculated formula: C12 H14 Cl N O2
• SMILES: Clc1c([C@@]2(N)C(=O)C[C@@H](O)CC2)cccc1
• 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: 7.2205 ± 0.0006 Å
• b: 7.3718 ± 0.0005 Å
• c: 21.3401 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1135.89 ± 0.15 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: 0.0296
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No