Information card for entry 2018684

Structure parameters

• Common name: Oxycodone <i>N</i>-oxide
• Chemical name: (5<i>R</i>,9<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-14-hydroxy- 3-methoxy-17-methyl-4,5-epoxymorphinan-6-one <i>N</i>-oxide
• Formula: C18 H21 N O5
• Calculated formula: C18 H21 N O5
• SMILES: c1cc(c2c3c1C[C@@H]1[C@@]4(CCC(=O)[C@@H]([C@]34CCN1(C)=O)O2)O)OC
• Title of publication: Oxycodone <i>N</i>-oxide
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o436 - o438
• a: 7.208 ± 0.0001 Å
• b: 12.7611 ± 0.0003 Å
• c: 16.3676 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.52 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes