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Information card for entry 4033613
Preview
| Coordinates | 4033613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223224 (current) | 2019-11-04 | cif/ Updating files of 4033613, 4033614, 4033615 Original log message: Adding full bibliography for 4033613--4033615.cif. |
4033613.cif |
| 219605 | 2019-10-28 | cif/ Adding structures of 4033613 via cif-deposit CGI script. |
4033613.cif |
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