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Information card for entry 1520295
Preview
| Coordinates | 1520295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H7 Br2 Cl N2 O |
|---|---|
| Calculated formula | C5 H7 Br2 Cl N2 O |
| SMILES | c1(c[nH+]c(c(c1)Br)N)Br.O.[Cl-] |
| Title of publication | Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies. |
| Authors of publication | Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 18 |
| Pages of publication | 4108 - 4117 |
| a | 10.8192 ± 0.001 Å |
| b | 16.9726 ± 0.0005 Å |
| c | 6.8298 ± 0.0007 Å |
| α | 90° |
| β | 130.762 ± 0.016° |
| γ | 90° |
| Cell volume | 949.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520295.cif |
| 138013 | 2015-06-04 | cif/ Adding structures of 1520295 via cif-deposit CGI script. |
1520295.cif |
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Users of the data should acknowledge the original authors of the
structural data.