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Information card for entry 7212758
Preview
| Coordinates | 7212758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ARcc-1c-aa6 N-(5-bromo-2-pyridyl)propionamide, 3,4-Cl2-PhCOOH |
|---|---|
| Formula | C15 H13 Br Cl2 N2 O3 |
| Calculated formula | C15 H13 Br Cl2 N2 O3 |
| SMILES | Brc1ccc(nc1)NC(=O)CC.Clc1cc(ccc1Cl)C(=O)O |
| Title of publication | Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation |
| Authors of publication | Aakeröy, Christer B.; Rajbanshi, Arbin; Li, Z. Jane; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 4231 |
| a | 3.9019 ± 0.0002 Å |
| b | 12.5454 ± 0.0008 Å |
| c | 16.926 ± 0.001 Å |
| α | 73.128 ± 0.003° |
| β | 86.428 ± 0.003° |
| γ | 85.881 ± 0.003° |
| Cell volume | 790.08 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212758.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212758.cif |
| 93269 | 2014-01-12 | cif/ Adding structures of 7212754, 7212755, 7212756, 7212757, 7212758, 7212759, 7212760, 7212761, 7212762, 7212763, 7212764, 7212765 via cif-deposit CGI script. |
7212758.cif |
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Users of the data should acknowledge the original authors of the
structural data.