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Information card for entry 1547116
Preview
| Coordinates | 1547116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | vbchem134_0m_a |
|---|---|
| Formula | C19 H20 Cl N3 O |
| Calculated formula | C19 H20 Cl N3 O |
| SMILES | Clc1ccc(c2nc3n(c2CN2CCOCC2)cccc3C)cc1 |
| Title of publication | Aminomethylation of Imidazoheterocycles with Morpholine. |
| Authors of publication | Mondal, Susmita; Samanta, Sadhanendu; Singsardar, Mukta; Hajra, Alakananda |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3751 - 3754 |
| a | 9.1962 ± 0.0005 Å |
| b | 10.3604 ± 0.0006 Å |
| c | 10.8251 ± 0.0006 Å |
| α | 66.281 ± 0.002° |
| β | 78.926 ± 0.002° |
| γ | 66.979 ± 0.002° |
| Cell volume | 868.32 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1547116.cif |
| 200634 | 2017-09-12 | cif/ Adding structures of 1547116 via cif-deposit CGI script. |
1547116.cif |
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Users of the data should acknowledge the original authors of the
structural data.