Information card for entry 4033614

Structure parameters

• Formula: C17 H16 N2 O7
• Calculated formula: C17 H16 N2 O7
• SMILES: O([C@]1(Oc2c(cc(N(=O)=O)cc2)[C@@H](OC)C1)c1ccc(N(=O)=O)cc1)C.O([C@@]1(Oc2c(cc(N(=O)=O)cc2)[C@H](OC)C1)c1ccc(N(=O)=O)cc1)C
• 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: 9.1504 ± 0.0002 Å
• b: 9.164 ± 0.0002 Å
• c: 11.3246 ± 0.0002 Å
• α: 112.025 ± 0.002°
• β: 102.585 ± 0.001°
• γ: 98.478 ± 0.002°
• Cell volume: 831.15 ± 0.03 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: 0.0493
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No