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Information card for entry 4517549
Preview
| Coordinates | 4517549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 N2 O |
|---|---|
| Calculated formula | C12 H14 N2 O |
| SMILES | C(=O)(c1cccc(c1)N1CC=CCC1)N |
| Title of publication | Microwave-Assisted <i>N</i>-Allylation/Homoallylation-RCM Approach: Access to Pyrrole-, Pyridine-, or Azepine-Appended (Het)aryl Aminoamides. |
| Authors of publication | Novanna, Motakatla; Kannadasan, Sathananthan; Shanmugam, Ponnusamy |
| Journal of publication | ACS omega |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 15 |
| Pages of publication | 8515 - 8522 |
| a | 5.0909 ± 0.0007 Å |
| b | 18.372 ± 0.003 Å |
| c | 11.6238 ± 0.0014 Å |
| α | 90° |
| β | 98.735 ± 0.004° |
| γ | 90° |
| Cell volume | 1074.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1299 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.2137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517549.cif |
| 251430 | 2020-05-04 | cif/ Updating files of 4517549, 4517550 Original log message: Adding full bibliography for 4517549--4517550.cif. |
4517549.cif |
| 250445 | 2020-04-08 | cif/ Adding structures of 4517549 via cif-deposit CGI script. |
4517549.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.