Information card for entry 2003817

Structure parameters

• Chemical name: (1S)-2-[(1R,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: 13.627 ± 0.002 Å
• b: 7.298 ± 0.002 Å
• c: 11.527 ± 0.002 Å
• α: 90°
• β: 108.16 ± 0.01°
• γ: 90°
• Cell volume: 1089.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.0831
• Goodness-of-fit parameter for all reflections: 0.795
• Goodness-of-fit parameter for significantly intense reflections: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No