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Information card for entry 4036357
Preview
| Coordinates | 4036357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 N6 O4 |
|---|---|
| Calculated formula | C30 H26 N6 O4 |
| SMILES | O=Cc1c2N(c3cccc(N(c4nc(N(c5cccc(N(c(n2)c(c1)C=O)C)c5)C)c(cc4C=O)C=O)C)c3)C |
| Title of publication | Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages. |
| Authors of publication | Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 18 |
| Pages of publication | 9272 - 9278 |
| a | 10.07 ± 0.003 Å |
| b | 10.403 ± 0.003 Å |
| c | 12.774 ± 0.003 Å |
| α | 70.851 ± 0.007° |
| β | 79.601 ± 0.009° |
| γ | 88.998 ± 0.011° |
| Cell volume | 1242.1 ± 0.6 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036357.cif |
| 234598 | 2019-11-23 | cif/ Adding structures of 4036357 via cif-deposit CGI script. |
4036357.cif |
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Users of the data should acknowledge the original authors of the
structural data.