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Information card for entry 7157754
Preview
| Coordinates | 7157754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H21 N O |
|---|---|
| Calculated formula | C27 H21 N O |
| SMILES | O1[C@@]2([C@@]3(CCCC=C3[C@]1(c1c2cccc1)c1ccccc1)C#N)c1ccccc1.O1[C@]2([C@]3(CCCC=C3[C@@]1(c1c2cccc1)c1ccccc1)C#N)c1ccccc1 |
| Title of publication | Generation and trapping of electron-deficient 1,2-cyclohexadienes. Unexpected hetero-Diels-Alder reactivity. |
| Authors of publication | Wang, Baolei; Constantin, Marius-Georgian; Singh, Simarpreet; Zhou, Yuqiao; Davis, Rebecca L.; West, F. G. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 399 - 405 |
| a | 14.8685 ± 0.0008 Å |
| b | 8.0336 ± 0.0004 Å |
| c | 16.456 ± 0.0009 Å |
| α | 90° |
| β | 93.1431 ± 0.0007° |
| γ | 90° |
| Cell volume | 1962.67 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1531 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157754.cif |
| 261759 | 2021-02-05 | cif/ Updating files of 7157754, 7157755, 7157756 Original log message: Adding full bibliography for 7157754--7157756.cif. |
7157754.cif |
| 259443 | 2020-12-02 | cif/ Adding structures of 7157754, 7157755, 7157756 via cif-deposit CGI script. |
7157754.cif |
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Users of the data should acknowledge the original authors of the
structural data.