Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019555
Preview
| Coordinates | 2019555.cif |
|---|---|
| Structure factors | 2019555.hkl |
| Original IUCr paper | HTML |
| Common name | fluconazole |
|---|---|
| Chemical name | 2-(2,4-Difluorophenyl)-1,3-bis(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol monohydrate |
| Formula | C13 H14 F2 N6 O2 |
| Calculated formula | C13 H14 F2 N6 O2 |
| SMILES | Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O.O |
| Title of publication | Hydrogen ADPs with Cu <i>K</i>α data? Invariom and Hirshfeld atom modelling of fluconazole |
| Authors of publication | Orben, Claudia M.; Dittrich, Birger |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 580 - 583 |
| a | 5.5708 ± 0.0003 Å |
| b | 11.6873 ± 0.0006 Å |
| c | 12.149 ± 0.0007 Å |
| α | 70.99 ± 0.002° |
| β | 78.911 ± 0.002° |
| γ | 84.627 ± 0.002° |
| Cell volume | 733.48 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.02 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for all reflections included in the refinement | 0.027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.946 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019555.cif 2019555.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019555.cif 2019555.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019555.cif 2019555.hkl |
| 119352 | 2014-07-05 | cif/ Updating files of 2019555, 2019556, 2019557, 2019558, 2019559 Original log message: Adding full bibliography for 2019555--2019559.cif. |
2019555.cif 2019555.hkl |
| 113924 | 2014-05-18 | cif/ hkl/ Adding structures of 2019555, 2019556, 2019557, 2019558, 2019559 via cif-deposit CGI script. |
2019555.cif 2019555.hkl |
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.