Information card for entry 2207758

Structure parameters

• Common name: codeinone
• Chemical name: 4,5α-epoxy-3-methoxy-17-methylmorphin-7-ene-6-one
• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: N1([C@H]2Cc3ccc(OC)c4O[C@@H]5C(=O)C=C[C@H]2[C@@]5(c34)CC1)C
• Title of publication: Codeinone
• Authors of publication: Tsonko Kolev; Rumyana Bakalska; Boris Shivachev; Rosica Petrova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o255 - o257
• a: 7.2541 ± 0.001 Å
• b: 14.0943 ± 0.0014 Å
• c: 14.3507 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.2 ± 0.3 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: 0.1714
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes