Information card for entry 2238660

Structure parameters

• Common name: 3methyl-DAG
• Chemical name: 1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-α-<i>D</i>-allofuranose
• Formula: C13 H22 O6
• Calculated formula: C13 H22 O6
• SMILES: CC1(C)OC[C@@H](O1)[C@H]1O[C@H]2[C@@H]([C@]1(C)O)OC(O2)(C)C
• Title of publication: 1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-α-<small>D</small>-allofuranose
• Authors of publication: da Forezi, Luana; Silva, Marcos Moitrel Pequeno; da Santos, Fernanda; Ferreira, Vitor Francisco; Souza, Maria Cecília Bastos Vieira de
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1512
• a: 5.503 ± 0.004 Å
• b: 8.113 ± 0.001 Å
• c: 9.122 ± 0.002 Å
• α: 99.65 ± 0.02°
• β: 103.69 ± 0.03°
• γ: 98.86 ± 0.02°
• Cell volume: 382 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0687
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No