Information card for entry 2017913

Structure parameters

• Chemical name: <i>N</i>-(4-fluorophenyl)-β-D-mannopyranosylamine
• Formula: C12 H16 F N O5
• Calculated formula: C12 H16 F N O5
• SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)Nc1ccc(cc1)F
• Title of publication: Intermolecular C—F···H—C contacts in the molecular packing of three isostructural <i>N</i>-(fluorophenyl)mannopyranosylamines
• Authors of publication: Ojala, William H.; Skrypek, Thomas M.; MacQueen, Brianna C.; Ojala, Charles R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o565 - o570
• a: 6.4612 ± 0.0012 Å
• b: 6.7246 ± 0.0013 Å
• c: 14.501 ± 0.003 Å
• α: 90°
• β: 102.151 ± 0.003°
• γ: 90°
• Cell volume: 615.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0361
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes