Information card for entry 2206329

Structure parameters

• Common name: 6-O-acetylcodeine
• Chemical name: 6α-Acetoxy-4,5α-epoxy-3-methoxy-17-methyl-morphin-7-ene
• Formula: C20 H23 N O4
• Calculated formula: C20 H23 N O4
• SMILES: c1cc(OC)c2O[C@H]3[C@@H](OC(=O)C)C=C[C@H]4[C@H]5Cc1c2[C@@]34CCN5C
• Title of publication: 6α-Acetoxy-4,5α-epoxy-3-methoxy-17-methylmorphin-7-ene
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2579 - o2581
• a: 8.6588 ± 0.0004 Å
• b: 12.3368 ± 0.0007 Å
• c: 15.4441 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1649.77 ± 0.15 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: 0.0962
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes