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Information card for entry 4035719
Preview
| Coordinates | 4035719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H24 N4 O4 S2 |
|---|---|
| Calculated formula | C32 H24 N4 O4 S2 |
| SMILES | S(=O)(=O)(N(c1nc2c(n(S(=O)(=O)C)c3c2cccc3)c(c1c1ccccc1)c1ccccc1)c1c(C#N)cccc1)C |
| Title of publication | Metal-Free [2 + 2 + 2] Cycloaddition of Ynamide-Nitriles with Ynamides: A Highly Regio- and Chemoselective Synthesis of δ-Carboline Derivatives. |
| Authors of publication | Wen, Hao; Cao, Wei; Liu, Yu; Wang, Liang; Chen, Ping; Tang, Yu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 21 |
| Pages of publication | 13308 - 13324 |
| a | 7.5067 ± 0.0019 Å |
| b | 12.18 ± 0.003 Å |
| c | 16.789 ± 0.004 Å |
| α | 82.413 ± 0.003° |
| β | 77.103 ± 0.003° |
| γ | 75.947 ± 0.003° |
| Cell volume | 1446.6 ± 0.6 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
4035719.cif |
| 227167 | 2019-11-11 | cif/ Adding structures of 4035719 via cif-deposit CGI script. |
4035719.cif |
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Users of the data should acknowledge the original authors of the
structural data.