Information card for entry 2206332

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(c2c3c1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]34CCN1C)O2)OC(=O)C)OC
• Title of publication: 6-<i>O</i>-Acetylcodeine
• Authors of publication: Tsonko Kolev; Rumyana Bakalska; Boris Shivachev; Rosica Petrova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2582 - o2584
• a: 8.628 ± 0.002 Å
• b: 12.727 ± 0.002 Å
• c: 15.4842 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700.3 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1107
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes