Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506397
Preview
| Coordinates | 4506397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-amino-4,6-dimethoxypyrimidine-4-nitrobenzoic acid |
|---|---|
| Formula | C13 H14 N4 O6 |
| Calculated formula | C13 H14 N4 O6 |
| SMILES | n1c(OC)cc(OC)nc1N.OC(=O)c1ccc(cc1)N(=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 | 4.762 ± 0.0001 Å |
| b | 10.949 ± 0.0002 Å |
| c | 28.4995 ± 0.0006 Å |
| α | 90° |
| β | 90.455 ± 0.002° |
| γ | 90° |
| Cell volume | 1485.89 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179599 (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 4/50/63. |
4506397.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. |
4506397.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. |
4506397.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506397.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. |
4506397.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.