Information card for entry 2237474

Structure parameters

• Formula: C16 H16 F2 N6 O5
• Calculated formula: C16 H16 F2 N6 O5
• SMILES: c1(c(cc(cc1)F)F)C(O)(Cn1ncnc1)Cn1cncn1.O=C(O)CC(=O)O
• Title of publication: Fluconazole‒malonic acid (1/1)
• Authors of publication: Kastelic, Jože; Kikelj, Danijel; Leban, Ivan; Lah, Nina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o378 - o379
• a: 14.7196 ± 0.0002 Å
• b: 8.4891 ± 0.0001 Å
• c: 28.1096 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3512.47 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes