Information card for entry 7247711

Structure parameters

• Common name: Tioconazole-fumerate salt hemihydrate
• Formula: C20 H18 Cl3 N2 O5.5 S
• Calculated formula: C20 H18 Cl3 N2 O5.5 S
• SMILES: c1(c(cc(cc1)Cl)Cl)C(Cn1c[nH+]cc1)OCc1c(scc1)Cl.C(=O)(/C=C/C(=O)O)[O-].O
• Title of publication: Development of new multicomponent crystals of the antifungal drug tioconazole and the assessment of their biopharmaceutical attributes
• Authors of publication: Madhesiya, Avinash; Dash, Sibananda G.; Gupta, Princi; Akhir, Abdul; Saxena, Deepanshi; Maitra, Rahul; Chopra, Sidharth; Thakur, Tejender S.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 48
• Pages of publication: 6758 - 6776
• a: 7.8551 ± 0.0005 Å
• b: 46.374 ± 0.002 Å
• c: 12.4658 ± 0.0005 Å
• α: 90°
• β: 90.468 ± 0.004°
• γ: 90°
• Cell volume: 4540.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2218
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.3075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No