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Information card for entry 1570204
Preview
| Coordinates | 1570204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl-1-(cyanomethyl)-3-phenylcyclobut-2-ene-1-carboxylate |
|---|---|
| Formula | C14 H13 N O2 |
| Calculated formula | C14 H13 N O2 |
| SMILES | O(C(=O)C1(CC(=C1)c1ccccc1)CC#N)C |
| Title of publication | Photochemical α-selective radical ring-opening reactions of 1,3-disubstituted acyl bicyclobutanes with alkyl halides: modular access to functionalized cyclobutenes. |
| Authors of publication | Xiao, Yuanjiu; Xu, Tong-Tong; Zhou, Jin-Lan; Wu, Feng; Tang, Lei; Liu, Ruo-Yi; Wu, Wen-Biao; Feng, Jian-Jun |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 45 |
| Pages of publication | 13060 - 13066 |
| a | 10.84837 ± 0.00019 Å |
| b | 8.49086 ± 0.00012 Å |
| c | 14.396 ± 0.0003 Å |
| α | 90° |
| β | 111.998 ± 0.002° |
| γ | 90° |
| Cell volume | 1229.5 ± 0.04 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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 |
|---|---|---|---|
| 288766 (current) | 2024-01-06 | cif/ Updating files of 1570204 Original log message: Adding full bibliography for 1570204.cif. |
1570204.cif |
| 287148 | 2023-10-28 | cif/ Adding structures of 1570204 via cif-deposit CGI script. |
1570204.cif |
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Users of the data should acknowledge the original authors of the
structural data.