Information card for entry 1517248

Structure parameters

• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O1[C@H]2OC(=C([C@H]2CC(=O)C1)C(=O)C)C.O1[C@@H]2OC(=C([C@@H]2CC(=O)C1)C(=O)C)C
• Title of publication: Expeditious Metal-Free Access to Functionalized Polycyclic Acetals under Mild Aqueous Conditions.
• Authors of publication: Kasare, Sanghratna; Bankar, Siddheshwar K.; Ramasastry, S. S. V.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4284 - 4287
• a: 19.225 ± 0.013 Å
• b: 19.225 ± 0.013 Å
• c: 10.568 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3906 ± 5 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No