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Information card for entry 1534115
Preview
| Coordinates | 1534115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H25 N3 O2 |
|---|---|
| Calculated formula | C33 H25 N3 O2 |
| SMILES | O1c2c(C3(c4c(N(Cc5ccccc5)C3=O)cccc4)C(=C1N)C#N)cccc2C/C=C/c1ccccc1 |
| Title of publication | Divergent Cyclization Reactions of Morita-Baylis-Hillman Carbonates of 2-Cyclohexenone and Isatylidene Malononitriles. |
| Authors of publication | Peng, Jing; Ran, Guang-Yao; Du, Wei; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4490 - 4493 |
| a | 16.9438 ± 0.0002 Å |
| b | 7.2054 ± 0.0001 Å |
| c | 21.3218 ± 0.0003 Å |
| α | 90° |
| β | 95.864 ± 0.001° |
| γ | 90° |
| Cell volume | 2589.49 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1534115.cif |
| 160467 | 2015-10-06 | cif/ Adding structures of 1534115 via cif-deposit CGI script. |
1534115.cif |
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Users of the data should acknowledge the original authors of the
structural data.