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Information card for entry 4506402
Preview
| Coordinates | 4506402.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-amino-4,6-dimethoxypyrimidine-5-chlorosalicylic acid |
|---|---|
| Formula | C13 H14 Cl N3 O5 |
| Calculated formula | C13 H14 Cl N3 O5 |
| SMILES | Clc1cc(C(=O)[O-])c(O)cc1.n1c([nH+]c(OC)cc1OC)N |
| 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 | 14.4255 ± 0.0002 Å |
| b | 11.6661 ± 0.0002 Å |
| c | 17.4006 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2928.34 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0866 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4506402.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. |
4506402.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. |
4506402.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506402.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. |
4506402.cif |
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Users of the data should acknowledge the original authors of the
structural data.