Information card for entry 2203342

Structure parameters

• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: c1cc(OC)c2O[C@H]3C(OC)(OC)[C@@H]4O[C@]5(C4)[C@H]4Cc1c2[C@@]35CCN4C
• Title of publication: 7β,14β-Epoxyhydrocodone-6,6-dimethoxy ketal: an unusual oxetane-containing opioid
• Authors of publication: Deschamps, Jeffrey R.; Coop, Andrew; Parrish, Damon A.; Rice, Kenner C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o331 - o333
• a: 7.509 ± 0.002 Å
• b: 7.777 ± 0.002 Å
• c: 8.43 ± 0.002 Å
• α: 83.776 ± 0.006°
• β: 68.993 ± 0.005°
• γ: 71.511 ± 0.005°
• Cell volume: 435.84 ± 0.19 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No