Information card for entry 4033613

Structure parameters

• Common name: 4-methoxy-6-nitro-2-phenylchromane
• Chemical name: 4-methoxy-6-nitro-2-phenylchromane
• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: O([C@@H]1c2c(O[C@@H](C1)c1ccccc1)ccc(N(=O)=O)c2)C.O([C@H]1c2c(O[C@H](C1)c1ccccc1)ccc(N(=O)=O)c2)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: 7.582 ± 0.0001 Å
• b: 12.2125 ± 0.0001 Å
• c: 29.8274 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2761.87 ± 0.05 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No