Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511687
Preview
| Coordinates | 4511687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | doxycycline acetic acid dihydrate |
|---|---|
| Chemical name | 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a- octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, acetic acid, dihydrate, (4S,4aR,5S,5aR,6R,12aS)- (9CI) |
| Formula | C24 H32 N2 O12 |
| Calculated formula | C24 H32 N2 O12 |
| SMILES | c1(cccc2c1C(=O)C1=C([C@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@@H](C(=O)C(C3=O)=C([O-])N)[NH+](C)C)O)O)O.C(=O)(C)O.O.O |
| Title of publication | Protonation Pattern, Tautomerism, Conformerism, and Physicochemical Analysis in New Crystal Forms of the Antibiotic Doxycycline |
| Authors of publication | Santos, Olímpia M. M.; Silva, Douglas M.; Martins, Felipe T.; Legendre, Alexandre O.; Azarias, Lilian C.; Rosa, Iara M. L.; Neves, Person P.; de Araujo, Magali B.; Doriguetto, Antonio C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 3711 |
| a | 6.4753 ± 0.0002 Å |
| b | 9.097 ± 0.0004 Å |
| c | 42.8077 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2521.62 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511687.cif |
| 122817 | 2014-09-06 | cif/ Updating files of 4511685, 4511686, 4511687 Original log message: Adding full bibliography for 4511685--4511687.cif. |
4511687.cif |
| 120785 | 2014-07-26 | cif/ Adding structures of 4511687 via cif-deposit CGI script. |
4511687.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.