Information card for entry 2209499

Structure parameters

• Chemical name: 11<i>S</i>,13<i>R</i>,16<i>R</i>,18<i>S</i>,22<i>S</i>-1-Azonia-9-ethyl-3- hydroxy-5-(6-methoxy-quinolin-4-yl)-3-methyl- 4-oxatricyclo[6.2.2.0]dodecane trifluoromethanesulfonate
• Formula: C24 H31 F3 N2 O6 S
• Calculated formula: C24 H31 F3 N2 O6 S
• SMILES: O1[C@@H](c2ccnc3c2cc(OC)cc3)[C@@H]2[N+]3(C[C@@]1(O)C)CC[C@@H](C2)[C@H](C3)CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: (3<i>R</i>,5<i>S</i>,6<i>R</i>,8<i>S</i>,9<i>S</i>)-1-Azonia-9-ethyl-3-hydroxy-5-(6-methoxyquinolin-4-yl)-3-methyl-4-oxatricyclo[6.2.2.0]dodecane trifluoromethanesulfonate: insight into the sterochemistry of the cyclization mechanism
• Authors of publication: Gema Antequera-García; Bernadette Norberg; Istvan E. Marko; Johan Wouters
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2864 - o2865
• a: 11.312 ± 0.001 Å
• b: 8.059 ± 0.001 Å
• c: 14.074 ± 0.001 Å
• α: 90°
• β: 101.49 ± 0.01°
• γ: 90°
• Cell volume: 1257.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No