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Information card for entry 4504363
Preview
| Coordinates | 4504363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2-amino-4-methylpyrimidin-6-yl)-2-(3-methoxypyridin-5-yl)ethyne, (CH2Cl2)0.5 |
|---|---|
| Formula | C13.5 H13 Cl N4 O |
| Calculated formula | C13.5 H13 Cl N4 O |
| Title of publication | Balancing Hydrogen-Bond Donors and Acceptors in a Family of Bifunctional Aromatic N-Heterocycles |
| Authors of publication | B. Aakeröy, Christer; Schultheiss, Nate; Desper, John; Moore, Curtis |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 11 |
| Pages of publication | 2324 |
| a | 7.2432 ± 0.0008 Å |
| b | 7.7893 ± 0.0008 Å |
| c | 12.695 ± 0.0013 Å |
| α | 107.292 ± 0.002° |
| β | 91.059 ± 0.002° |
| γ | 98.566 ± 0.002° |
| Cell volume | 674.75 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0887 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1755 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.253 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504363.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4504363.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504363.cif |
| 45088 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504359, 4504360, 4504361, 4504362, 4504363, 4504364, 4504365 via cif-deposit CGI script. |
4504363.cif |
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Users of the data should acknowledge the original authors of the
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