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Information card for entry 4502865
Preview
| Coordinates | 4502865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Fluconazole |
|---|---|
| Chemical name | 2-(2,4-difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol |
| Formula | C13 H12 F2 N6 O |
| Calculated formula | C13 H12 F2 N6 O |
| SMILES | Fc1cc(F)c(C(O)(Cn2ncnc2)Cn2ncnc2)cc1 |
| Title of publication | New Polymorphs of Fluconazole: Results from Cocrystallization Experiments |
| Authors of publication | Karanam, Maheswararao; Dev, Sagarika; Choudhury, Angshuman Roy |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 240 |
| a | 27.4726 ± 0.0009 Å |
| b | 10.9196 ± 0.0004 Å |
| c | 22.3424 ± 0.0012 Å |
| α | 90° |
| β | 125.337 ± 0.002° |
| γ | 90° |
| Cell volume | 5467.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.2002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502865.cif |
| 179559 | 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 4/50/28. |
4502865.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502865.cif |
| 37769 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502865 via cif-deposit CGI script. |
4502865.cif |
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Users of the data should acknowledge the original authors of the
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