Information card for entry 2241216

Structure parameters

• Chemical name: (4<i>R</i>,5<i>S</i>,6<i>R</i>)-6-Azido-5-benzyloxy-3,3,4-trifluoroazepan-1-ium 2,2,2-trifluoroacetate
• Formula: C15 H16 F6 N4 O3
• Calculated formula: C15 H16 F6 N4 O3
• SMILES: O([C@@H]1[C@@H](F)C(F)(F)C[NH2+]C[C@H]1N=N#N)Cc1ccccc1.[O-]C(=O)C(F)(F)F
• Title of publication: Crystal structure of (4<i>R</i>,5<i>S</i>,6<i>R</i>)-6-azido-5-benzyloxy-3,3,4-trifluoroazepan-1-ium 2,2,2-trifluoroacetate from synchrotron data
• Authors of publication: Patel, Alpesh Ramanlal; Bhadbhade, Mohan M.; Liu, Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1361 - 1365
• a: 5.878 ± 0.0012 Å
• b: 34.503 ± 0.007 Å
• c: 8.812 ± 0.0018 Å
• α: 90°
• β: 92.42 ± 0.03°
• γ: 90°
• Cell volume: 1785.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.2349
• Weighted residual factors for all reflections included in the refinement: 0.2613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes