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Information card for entry 2019559
Preview
Coordinates | 2019559.cif |
---|---|
Structure factors | 2019559.hkl |
Original IUCr paper | HTML |
Common name | fluconazole |
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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 | 0.032 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for all reflections included in the refinement | 0.047 |
Goodness-of-fit parameter for all reflections included in the refinement | 5.058 |
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. |
2019559.cif 2019559.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. |
2019559.cif 2019559.hkl |
176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019559.cif 2019559.hkl |
119352 | 2014-07-05 | cif/ Updating files of 2019555, 2019556, 2019557, 2019558, 2019559 Original log message: Adding full bibliography for 2019555--2019559.cif. |
2019559.cif 2019559.hkl |
113924 | 2014-05-18 | cif/ hkl/ Adding structures of 2019555, 2019556, 2019557, 2019558, 2019559 via cif-deposit CGI script. |
2019559.cif 2019559.hkl |
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Users of the data should acknowledge the original authors of the
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