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Information card for entry 4032388
Preview
| Coordinates | 4032388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H32 N4 O4 |
|---|---|
| Calculated formula | C34 H32 N4 O4 |
| SMILES | O=C1N(C)C(=O)[C@@H]2[C@@H](C(=C3[C@H]([C@@H](C([C@H](c4ccc(C#N)cc4)C3)(C#N)C#N)C)[C@H]12)C(=O)OCC)CCc1ccccc1.O=C1N(C)C(=O)[C@H]2[C@H](C(=C3[C@@H]([C@H](C([C@@H](c4ccc(C#N)cc4)C3)(C#N)C#N)C)[C@@H]12)C(=O)OCC)CCc1ccccc1 |
| Title of publication | Tuning the Stability and the Reactivity of Substituted [3]Dendralenes for Quick Access to Diverse Copiously Functionalized Fused Polycycles with Step and Atom Economy. |
| Authors of publication | Naidu, Gonna Somu; Singh, Rekha; Kumar, Mukesh; Ghosh, Sunil K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 7 |
| Pages of publication | 3648 - 3658 |
| a | 11.2044 ± 0.0007 Å |
| b | 11.5815 ± 0.0006 Å |
| c | 12.9947 ± 0.0008 Å |
| α | 75.244 ± 0.005° |
| β | 88.54 ± 0.005° |
| γ | 67.453 ± 0.005° |
| Cell volume | 1501.06 ± 0.17 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.1073 |
| Residual factor for significantly intense reflections | 0.0883 |
| Weighted residual factors for significantly intense reflections | 0.2712 |
| Weighted residual factors for all reflections included in the refinement | 0.2972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4032388.cif |
| 196152 | 2017-05-05 | cif/ Updating files of 4032384, 4032385, 4032386, 4032387, 4032388, 4032389, 4032390 Original log message: Adding full bibliography for 4032384--4032390.cif. |
4032388.cif |
| 194237 | 2017-03-15 | cif/ Adding structures of 4032384, 4032385, 4032386, 4032387, 4032388, 4032389, 4032390 via cif-deposit CGI script. |
4032388.cif |
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