Information card for entry 4033615

Structure parameters

• Formula: C17 H16 N2 O7
• Calculated formula: C17 H16 N2 O7
• SMILES: O1[C@@](OC)(C[C@H](OC)c2cc(N(=O)=O)ccc12)c1ccc(N(=O)=O)cc1.O1[C@](OC)(C[C@@H](OC)c2cc(N(=O)=O)ccc12)c1ccc(N(=O)=O)cc1
• Title of publication: Access to Electron-Deficient 2,2-Disubstituted Chromanes: A Highly Regioselective One-Pot Synthesis via an Inverse-Electron-Demand [4 + 2] Cycloaddition of <i>ortho</i>-Quinone Methides.
• Authors of publication: Tanaka, Kenta; Kishimoto, Mami; Asada, Yosuke; Tanaka, Yuta; Hoshino, Yujiro; Honda, Kiyoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13858 - 13870
• a: 7.6119 ± 0.0002 Å
• b: 8.7039 ± 0.0004 Å
• c: 13.041 ± 0.0006 Å
• α: 86.965 ± 0.004°
• β: 79.616 ± 0.003°
• γ: 78.971 ± 0.003°
• Cell volume: 834.01 ± 0.06 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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 all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No