Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508144
Preview
Coordinates | 4508144.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H32 Cl2 N4 O8 |
---|---|
Calculated formula | C30 H32 Cl2 N4 O8 |
SMILES | Clc1cc(Cl)ccc1[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.O=C(O)/C=C/C(=O)O.Clc1cc(Cl)ccc1[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.O=C(O)/C=C/C(=O)O |
Title of publication | Ketoconazole Salt and Co-crystals with Enhanced Aqueous Solubility |
Authors of publication | Martin, Flavia A.; Pop, Mihaela M.; Borodi, Gheorghe; Filip, Xenia; Kacso, Irina |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 10 |
Pages of publication | 4295 |
a | 10.5094 ± 0.0006 Å |
b | 11.7425 ± 0.0006 Å |
c | 13.4568 ± 0.0005 Å |
α | 96.238 ± 0.004° |
β | 98.973 ± 0.004° |
γ | 105.33 ± 0.005° |
Cell volume | 1562.26 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0775 |
Residual factor for significantly intense reflections | 0.071 |
Weighted residual factors for significantly intense reflections | 0.2215 |
Weighted residual factors for all reflections included in the refinement | 0.2332 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.699 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179617 (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 4/50/81. |
4508144.cif |
88836 | 2013-10-09 | cif/ Adding structures of 4508143, 4508144, 4508145, 4508146 via cif-deposit CGI script. |
4508144.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.