Information card for entry 2008263

Structure parameters

• Chemical name: 2(S)-7-methoxy-2-(3-(R)-4,5-dihydro-4,4-dimethyl-3H-2-oxo-3-oxicarbonyl)- 2,3-dihydro-1,4-benzodioxin
• Formula: C16 H18 O7
• Calculated formula: C16 H18 O7
• SMILES: O1[C@@H](COc2c1cc(OC)cc2)C(=O)O[C@H]1C(=O)OCC1(C)C
• Title of publication: (3<i>R</i>)-4,4-Dimethyl-2-oxotetrahydrofuran-3-yl (<i>2S</i>)-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-carboxylate
• Authors of publication: Mostafa Khouili; M. Dolors Pujol; Xavier Solans; Mercè Font-Bardia; Abdelaman Souizi; Gerard Coudert; Gerald Guillaumet
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 387 - 389
• a: 10.313 ± 0.004 Å
• b: 11.871 ± 0.002 Å
• c: 12.713 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes