Information card for entry 2242136

Structure parameters

• Common name: naltrexone chloride t-butanol solvate
• Chemical name: 17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5a-epoxymorphinan-6-one hydrochloride 2-methylpropan-2-ol monosolvate
• Formula: C24 H34 Cl N O5
• Calculated formula: C24 H34 Cl N O5
• SMILES: [Cl-].O=C1[C@@H]2Oc3c(O)ccc4C[C@H]5[NH+](CC[C@@]2(c34)[C@@]5(O)CC1)CC1CC1.OC(C)(C)C
• Title of publication: Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methylpropan-2-ol
• Authors of publication: Menze, Aveary R.; Sinnott, Jefferson P.; Nazarenko, Alexander Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1013 - 1020
• a: 8.8487 ± 0.0004 Å
• b: 17.3281 ± 0.0009 Å
• c: 15.5702 ± 0.0008 Å
• α: 90°
• β: 92.702 ± 0.002°
• γ: 90°
• Cell volume: 2384.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0387
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes