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Information card for entry 7123712
Preview
| Coordinates | 7123712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H17 N |
|---|---|
| Calculated formula | C25 H17 N |
| Title of publication | Harnessing the Reactivity of ortho-Formyl-arylketones: Base-Promoted Regiospecific Synthesis of Functionalized Isoquinolines |
| Authors of publication | Mishra, Pawan K.; Verma, Shalini; Kumar, Manoj; Kumar, Ankit; Verma, Akhilesh K. |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 8.575 ± 0.0002 Å |
| b | 9.8132 ± 0.0002 Å |
| c | 11.2552 ± 0.0002 Å |
| α | 102.238 ± 0.001° |
| β | 93.993 ± 0.001° |
| γ | 110.845 ± 0.001° |
| Cell volume | 854.02 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.712 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123712.cif |
| 216482 | 2019-06-22 | cif/ Adding structures of 7123711, 7123712 via cif-deposit CGI script. |
7123712.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.