Information card for entry 1546800

Structure parameters

• Common name: NCGC00481329a
• Chemical name: ncats02
• Formula: C12 H14 Cl N O2
• Calculated formula: C12 H14 Cl N O2
• SMILES: [C@@]1(C(=O)[C@@H](CCC1)O)(c1ccccc1Cl)N
• 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: 7.2478 ± 0.0004 Å
• b: 8.2707 ± 0.0004 Å
• c: 18.9058 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.3 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0229
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No