Information card for entry 2003816

Structure parameters

• Chemical name: (1S)-2-[(1S,1'S)-bis(1-Methylpropyl)amino]-1-[(5S)-1-(2-chlorophenyl) methyl-2-oxo-5-pyrrolidinyl]ethanol
• Formula: C21 H33 Cl N2 O2
• Calculated formula: C21 H33 Cl N2 O2
• SMILES: CC[C@@H](N([C@H](CC)C)C[C@@H]([C@@H]1CCC(=O)N1Cc1ccccc1Cl)O)C
• Title of publication: Three Stereoisomers of a Novel and Selective μ-Opioid Analgesic
• Authors of publication: Ianelli, S.; Nardelli, M.; Fraire, C.; Grancini, G.; Napoletano, M.; Santangelo, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1675 - 1680
• a: 17.224 ± 0.003 Å
• b: 17.224 ± 0.003 Å
• c: 7.416 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.1876
• Weighted residual factors for significantly intense reflections: 0.1527
• Goodness-of-fit parameter for all reflections: 0.958
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No