Information card for entry 2008214

Structure parameters

• Chemical name: (-)-(2S)-2-[(Methylethylaminium)methyl]-1-[(5,6,7,8-tetrahydro-5-oxo-2- naphthyl)acetyl]piperidine chloride dihydrate
• Formula: C21 H35 Cl N2 O4
• Calculated formula: C21 H35 Cl N2 O4
• Title of publication: Novel selective κ-opioid ligands
• Authors of publication: Peeters, Oswald M.; Jamroz, Dorota; Norbert M. Blaton; Camiel J. De Ranter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 458 - 461
• a: 7.2011 ± 0.0008 Å
• b: 7.63 ± 0.0006 Å
• c: 41.223 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2265 ± 0.3 ų
• Cell temperature: 293 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: 0.0819
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No