Information card for entry 2207997

Structure parameters

• Chemical name: Pentafluorophenyl (3R,4R,5R)-5-{[(3R,4R,5R)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran- 3-carbonylamino]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
• Formula: C22 H25 F5 N4 O9
• Calculated formula: C22 H25 F5 N4 O9
• SMILES: O([C@@]1(C(=O)NC[C@H]2OC[C@@](OC)([C@@H]2OC)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@H](OC)[C@H](OC1)CN=N#N)C
• Title of publication: Pentafluorophenyl (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-{[(3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carbonylamino]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
• Authors of publication: Punzo, Francesco; Cowley, Andrew R.; Watkin, David J.; Iezzi Simone, Michela; Edwards, Alison A.; Tranter, George E.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o473 - o475
• a: 7.18471 ± 0.00011 Å
• b: 11.04142 ± 0.00015 Å
• c: 32.6727 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2591.91 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9185
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No