Information card for entry 2007101

Structure parameters

• Chemical name: (3R)-4,5-dihydro-4,4-dimethyl-3(1H)-2-oxofuran-3-yl(2S)-2-(2,3-dihydro -1,4-benzodioxin-6-yl)propionate
• Formula: C17 H18 O6
• Calculated formula: C17 H18 O6
• SMILES: O=C([C@H](c1ccc2c(c1)OC=CO2)C)O[C@@H]1C(=O)OCC1(C)C
• Title of publication: (3<i>S</i>)-4,4-Dimethyl-2-oxotetrahydrofuran-3-yl (2<i>S</i>)-2-(1,4-Benzodioxin-6-yl)propionate
• Authors of publication: M. Teresa Vázquez,; M. Dolors Pujol; Xavier Solans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 428 - 430
• a: 26.094 ± 0.004 Å
• b: 9.717 ± 0.002 Å
• c: 6.325 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1603.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1593
• Weighted residual factors for significantly intense reflections: 0.1086
• Goodness-of-fit parameter for all reflections: 0.949
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No