Information card for entry 2241345

Structure parameters

• Common name: (1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-3,5,7,10,12-\ Pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-ylmethanol
• Chemical name: 1,2,3,4-di-<i>O</i>-Methylene-α-<i>D</i>-galactopyranose
• Formula: C8 H12 O6
• Calculated formula: C8 H12 O6
• SMILES: O1[C@@H]([C@H]2[C@@H]([C@H]3OCO[C@@H]13)OCO2)CO
• Title of publication: Crystal structure of 1,2,3,4-di-<i>O</i>-methylene-α-<small>D</small>-galactopyranose
• Authors of publication: Tiritiris, Ioannis; Tussetschläger, Stefan; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o961 - o962
• a: 6.4876 ± 0.0006 Å
• b: 6.6364 ± 0.0005 Å
• c: 20.1224 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 866.36 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0333
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes