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Information card for entry 1543889
Preview
| Coordinates | 1543889.cif |
|---|---|
| Structure factors | 1543889.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide |
|---|---|
| Formula | C13 H13 Cl N2 O |
| Calculated formula | C13 H13 Cl N2 O |
| SMILES | ClCCCC(=O)Nc1ncc2ccccc2c1 |
| Title of publication | 4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide |
| Authors of publication | Loganathan, C.; Ananad, S. Athavan Alias; Alphonsa, A. Therasa; Kabilan, S.; Selvanayagam, S. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161290 |
| a | 5.263 ± 0.003 Å |
| b | 9.782 ± 0.005 Å |
| c | 12.795 ± 0.006 Å |
| α | 78.591 ± 0.009° |
| β | 80.188 ± 0.007° |
| γ | 74.418 ± 0.01° |
| Cell volume | 617.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1134 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1786 |
| Weighted residual factors for all reflections included in the refinement | 0.2273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543889.cif 1543889.hkl |
| 185793 | 2016-08-13 | cif/ hkl/ Adding structures of 1543889 via cif-deposit CGI script. |
1543889.cif 1543889.hkl |
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.