Information card for entry 7115979

Structure parameters

• Formula: C15 H15 N O8
• Calculated formula: C15 H15 N O8
• SMILES: O1[C@](O)(C[C@@H](c2ccc(N(=O)=O)cc2)C=C1C(=O)OC)C(=O)OC.O1[C@@](O)(C[C@H](c2ccc(N(=O)=O)cc2)C=C1C(=O)OC)C(=O)OC
• Title of publication: Reactions of pyruvates: organocatalytic synthesis of functionalized dihydropyrans in one pot and further transformations to functionalized carbocycles and heterocycles
• Authors of publication: Pandurang V. Chouthaiwale; Fujie Tanaka
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14881
• a: 7.86237 ± 0.00014 Å
• b: 8.12348 ± 0.00015 Å
• c: 13.2849 ± 0.0002 Å
• α: 75.63 ± 0.005°
• β: 74.174 ± 0.005°
• γ: 70.759 ± 0.005°
• Cell volume: 758.94 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No