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Information card for entry 7126374
Preview
| Coordinates | 7126374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N3 O5 |
|---|---|
| Calculated formula | C21 H23 N3 O5 |
| SMILES | O=N(=O)c1cc2c(N[C@@]3(C(=O)OCC)[C@](Nc4ccc(cc4)C)(CCC3)O2)cc1.O=N(=O)c1cc2c(N[C@]3(C(=O)OCC)[C@@](Nc4ccc(cc4)C)(CCC3)O2)cc1 |
| Title of publication | Harnessing structurally unbiased ortho-benzoquinone monoimine for biomimetic oxidative [4+2] cycloaddition with enamines. |
| Authors of publication | Bashir, Muhammad Adnan; Zuo, Honghua; Lu, Xunbo; Wu, Yuzhou; Zhong, Fangrui |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 44 |
| Pages of publication | 5965 - 5968 |
| a | 6.9699 ± 0.0003 Å |
| b | 10.2021 ± 0.0003 Å |
| c | 14.9823 ± 0.0008 Å |
| α | 72.265 ± 0.004° |
| β | 77.347 ± 0.004° |
| γ | 82.211 ± 0.004° |
| Cell volume | 987.37 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126374.cif |
| 252674 | 2020-06-05 | cif/ Updating files of 7126374 Original log message: Adding full bibliography for 7126374.cif. |
7126374.cif |
| 250827 | 2020-04-16 | cif/ Adding structures of 7126374 via cif-deposit CGI script. |
7126374.cif |
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Users of the data should acknowledge the original authors of the
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