Information card for entry 7133038

Structure parameters

• Formula: C23 H28 F3 N O8 S
• Calculated formula: C23 H28 F3 N O8 S
• SMILES: S(=O)(=O)(Oc1c(C[C@H]2N(CCC3=CC(=O)CC[C@]23O)C(=O)OC(C)(C)C)ccc(OC)c1)C(F)(F)F
• Title of publication: Enantioselective <i>de novo</i> synthesis of 14-hydroxy-6-oxomorphinans.
• Authors of publication: Moore, Jonathan C.; Modell, Louis; Glenn, Jacqueline R.; Jones, Kieran D.; Argent, Stephen P.; Lane, J. Robert; Canals, Meritxell; Lam, Hon Wai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 47
• Pages of publication: 6007 - 6010
• a: 11.0308 ± 0.0002 Å
• b: 11.6724 ± 0.0001 Å
• c: 11.0847 ± 0.0002 Å
• α: 90°
• β: 116.773 ± 0.003°
• γ: 90°
• Cell volume: 1274.22 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No