Information card for entry 2019556

Structure parameters

• 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 ų
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for all reflections included in the refinement: 0.0272
• Goodness-of-fit parameter for all reflections included in the refinement: 2.9073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes