Information card for entry 2219659

Structure parameters

• Formula: C13 H24 O6
• Calculated formula: C13 H24 O6
• SMILES: C(=O)(C[C@H]([C@H]1[C@@H](CO)OC(O1)(C)C)O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-deoxy-4,5-<i>O</i>-isopropylidene-<small>D</small>-gluconate
• Authors of publication: Jenkinson, Sarah F.; Booth, K. Victoria; Best, Daniel; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2011 - o2012
• a: 5.9366 ± 0.0002 Å
• b: 11.1694 ± 0.0005 Å
• c: 12.753 ± 0.0006 Å
• α: 113.413 ± 0.002°
• β: 100.37 ± 0.0019°
• γ: 93.783 ± 0.002°
• Cell volume: 754.42 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9692
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes