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Information card for entry 2242769
Preview
| Coordinates | 2242769.cif |
|---|---|
| Structure factors | 2242769.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>,3-Trimethyl-4-[6-(4-methylpiperazin-1-yl)-1<i>H</i>,3'<i>H</i>-[2,5'-bibenzo[<i>d</i>]imidazol]-2'-yl]aniline monohydrate |
|---|---|
| Formula | C28 H33 N7 O |
| Calculated formula | C28 H33 N7 O |
| SMILES | c1(c(cc(cc1)N(C)C)C)c1nc2cc(ccc2[nH]1)c1nc2cc(ccc2[nH]1)N1CCN(CC1)C.O |
| Title of publication | Structures of the hydrate and dihydrate forms of the DNA-binding radioprotector methylproamine |
| Authors of publication | White, Jonathan Michael; Brydon, Samuel Charles; Fellowes, Thomas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1903 - 1907 |
| a | 9.875 ± 0.0001 Å |
| b | 22.6561 ± 0.0003 Å |
| c | 11.7917 ± 0.0001 Å |
| α | 90° |
| β | 101.188 ± 0.001° |
| γ | 90° |
| Cell volume | 2588.01 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242769.cif 2242769.hkl |
| 212315 | 2018-12-04 | cif/ hkl/ Adding structures of 2242768, 2242769 via cif-deposit CGI script. |
2242769.cif 2242769.hkl |
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Users of the data should acknowledge the original authors of the
structural data.