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Information card for entry 4126213
Preview
| Coordinates | 4126213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Marek116 (Fa-Guang) |
|---|---|
| Formula | C24 H27 N O4 |
| Calculated formula | C24 H27 N O4 |
| SMILES | O=N(=O)c1ccc(cc1)C(=O)OC[C@]1(C)[C@@](C=C1c1ccccc1)(C)CCCC.O=N(=O)c1ccc(cc1)C(=O)OC[C@@]1(C)[C@](C=C1c1ccccc1)(C)CCCC |
| Title of publication | Brook Rearrangement as Trigger for Carbene Generation: Synthesis of Stereodefined and Fully Substituted Cyclobutenes. |
| Authors of publication | Zhang, Fa-Guang; Marek, Ilan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 24 |
| Pages of publication | 8364 - 8370 |
| a | 8.78 ± 0.006 Å |
| b | 9.429 ± 0.004 Å |
| c | 14.132 ± 0.007 Å |
| α | 104.7 ± 0.1° |
| β | 92.47 ± 0.02° |
| γ | 109.332 ± 0.012° |
| Cell volume | 1057.4 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0969 |
| Residual factor for significantly intense reflections | 0.0853 |
| Weighted residual factors for significantly intense reflections | 0.1692 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126213.cif |
| 200661 | 2017-09-12 | cif/ Updating files of 4126213 Original log message: Adding full bibliography for 4126213.cif. |
4126213.cif |
| 197778 | 2017-06-14 | cif/ Adding structures of 4126213 via cif-deposit CGI script. |
4126213.cif |
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Users of the data should acknowledge the original authors of the
structural data.