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Information card for entry 4506405
Preview
| Coordinates | 4506405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-amino-4,6-dimethylpyrimidine-malonic acid |
|---|---|
| Formula | C9 H13 N3 O4 |
| Calculated formula | C9 H13 N3 O4 |
| SMILES | [nH+]1c(nc(C)cc1C)N.[O-]C(=O)CC(=O)O |
| Title of publication | Design of Co-crystals/Salts of Aminopyrimidines and Carboxylic Acids through Recurrently Occurring Synthons |
| Authors of publication | Ebenezer, Samuel; Muthiah, P. Thomas |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 3766 |
| a | 4.1106 ± 0.0002 Å |
| b | 9.8487 ± 0.0005 Å |
| c | 13.7524 ± 0.0007 Å |
| α | 85.906 ± 0.004° |
| β | 85.005 ± 0.003° |
| γ | 80.131 ± 0.003° |
| Cell volume | 545.53 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.19 |
| Weighted residual factors for all reflections included in the refinement | 0.2196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179600 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/64. |
4506405.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4506405.cif |
| 113364 | 2014-05-11 | cif/ Updating files of 4506394, 4506395, 4506396, 4506397, 4506398, 4506399, 4506400, 4506401, 4506402, 4506403, 4506404, 4506405, 4506406, 4506407 Original log message: Adding full bibliography for 4506394--4506407.cif. |
4506405.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506405.cif |
| 62268 | 2012-07-07 | cif/ Adding structures of 4506394, 4506395, 4506396, 4506397, 4506398, 4506399, 4506400, 4506401, 4506402, 4506403, 4506404, 4506405, 4506406, 4506407 via cif-deposit CGI script. |
4506405.cif |
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Users of the data should acknowledge the original authors of the
structural data.