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Information card for entry 4124333
Preview
| Coordinates | 4124333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 N4 O2 |
|---|---|
| Calculated formula | C21 H22 N4 O2 |
| SMILES | O=C1[C@H]2[C@H]3[C@H](CCCC1)C(=NN[C@]3(OC2)c1ncccc1)c1ncccc1 |
| Title of publication | An Arylative Ring Expansion Cascade of Fused Cyclobutenes via Short-Lived Intermediates with Planar Chirality. |
| Authors of publication | Arichi, Norihito; Yamada, Ken-Ichi; Yamaoka, Yousuke; Takasu, Kiyosei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 30 |
| Pages of publication | 9579 - 9582 |
| a | 11.564 ± 0.002 Å |
| b | 11.653 ± 0.002 Å |
| c | 13.974 ± 0.003 Å |
| α | 90° |
| β | 95.201 ± 0.005° |
| γ | 90° |
| Cell volume | 1875.3 ± 0.6 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4124333.cif |
| 154235 | 2015-09-04 | cif/ Adding structures of 4124333 via cif-deposit CGI script. |
4124333.cif |
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Users of the data should acknowledge the original authors of the
structural data.