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Information card for entry 4033941
Preview
| Coordinates | 4033941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H10 N2 |
|---|---|
| Calculated formula | C15 H10 N2 |
| SMILES | n1cccc2c1n1c(c3ccccc3cc1)c2 |
| Title of publication | HOAc-Mediated Cyclocondensation of 2-Formylazaarenes and Cyclic Amines. Synthesis of Pyrrolo[1,2- a]azaarenes. |
| Authors of publication | Chang, Meng-Yang; Wu, Yan-Shin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 6 |
| Pages of publication | 3638 - 3646 |
| a | 11.5095 ± 0.0005 Å |
| b | 6.0108 ± 0.0002 Å |
| c | 15.9991 ± 0.0007 Å |
| α | 90° |
| β | 109.073 ± 0.001° |
| γ | 90° |
| Cell volume | 1046.08 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4033941.cif |
| 222515 | 2019-11-04 | cif/ Adding structures of 4033938, 4033939, 4033940, 4033941 via cif-deposit CGI script. |
4033941.cif |
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Users of the data should acknowledge the original authors of the
structural data.