Information card for entry 2205410

Structure parameters

• Chemical name: (3S,6R)-3-benzyloxymethyl-6-methyl-1,4-dioxane-2,5-dione
• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: O=C1O[C@H](C(=O)O[C@@H]1C)COCc1ccccc1
• Title of publication: (3<i>S</i>,6<i>R</i>)-3-Benzyloxymethyl-6-methyl-1,4-dioxane-2,5-dione
• Authors of publication: Kooijman, Huub; Leemhuis, Mark; Nostrum, Cornelus F. van; Hennink, Wim E.; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o898 - o900
• a: 5.289 ± 0.002 Å
• b: 8.678 ± 0.002 Å
• c: 13.178 ± 0.005 Å
• α: 90°
• β: 96.748 ± 0.012°
• γ: 90°
• Cell volume: 600.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes