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Information card for entry 4036320
Preview
| Coordinates | 4036320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 Cl3 N2 O4 |
|---|---|
| Calculated formula | C19 H17 Cl3 N2 O4 |
| SMILES | ClC(Cl)(Cl)C(OC(=O)C(=O)N(c1ccccc1)C)C(=O)N(c1ccccc1)C |
| Title of publication | Synthesis of α-Functionalized Trichloromethylcarbinols. |
| Authors of publication | Ram, Ram N.; Soni, Vineet Kumar |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 17 |
| Pages of publication | 8922 - 8928 |
| a | 9.054 ± 0.002 Å |
| b | 17.784 ± 0.005 Å |
| c | 12.497 ± 0.003 Å |
| α | 90° |
| β | 92.949 ± 0.004° |
| γ | 90° |
| Cell volume | 2009.6 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4036320.cif |
| 234541 | 2019-11-23 | cif/ Adding structures of 4036320 via cif-deposit CGI script. |
4036320.cif |
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Users of the data should acknowledge the original authors of the
structural data.