Information card for entry 2015758

Structure parameters

• Chemical name: 1-deoxy-α-D-tagatopyranose
• Formula: C6 H12 O5
• Calculated formula: C6 H12 O5
• SMILES: [C@@]1([C@H]([C@H]([C@@H](CO1)O)O)O)(O)C
• Title of publication: The concomitant crystallization of two polymorphs of 1-deoxy-α-<small>D</small>-tagatose
• Authors of publication: Jones, Nigel A.; Jenkinson, Sarah F.; Soengas, Raquel; Izumori, Ken; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o7 - o10
• a: 6.0177 ± 0.0002 Å
• b: 6.4672 ± 0.0002 Å
• c: 18.0218 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 701.37 ± 0.04 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 3
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for all reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes