Information card for entry 4502865

Structure parameters

• 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 ų
• 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