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Information card for entry 4038519
Preview
| Coordinates | 4038519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 Cl N2 O2 |
|---|---|
| Calculated formula | C31 H27 Cl N2 O2 |
| SMILES | Clc1ccc(C23N(C(=O)C(=C)N(C2=O)C2CCCCC2)c2ccccc2C\3=C\c2ccccc2)cc1 |
| Title of publication | Regio- and Diastereoselective Indium-Catalyzed Conia-Ene Reaction of <i>ortho</i>-Alkynyl Diketopiperazines to Access Fused Diketopiperazinoindolines. |
| Authors of publication | Tejeneki, Hossein Zahedian; Nikbakht, Ali; Balalaie, Saeed; Rominger, Frank |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 13 |
| Pages of publication | 8544 - 8552 |
| a | 21.532 ± 0.002 Å |
| b | 8.0393 ± 0.0007 Å |
| c | 29.212 ± 0.003 Å |
| α | 90° |
| β | 99.5823 ± 0.0015° |
| γ | 90° |
| Cell volume | 4986.1 ± 0.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
4038519.cif |
| 253743 | 2020-07-04 | cif/ Updating files of 4038519, 4038520 Original log message: Adding full bibliography for 4038519--4038520.cif. |
4038519.cif |
| 253424 | 2020-06-25 | cif/ Adding structures of 4038519, 4038520 via cif-deposit CGI script. |
4038519.cif |
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Users of the data should acknowledge the original authors of the
structural data.