Information card for entry 7247713

Structure parameters

• Common name: Tioconazole-oxalate-oxalic acid (1:0.5:0.5)salt cocrystal
• Formula: C18 H15 Cl3 N2 O5 S
• Calculated formula: C18 H15 Cl3 N2 O5 S
• 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: 10.2522 ± 0.0002 Å
• b: 10.7638 ± 0.0004 Å
• c: 11.0528 ± 0.0004 Å
• α: 112.364 ± 0.004°
• β: 105.711 ± 0.002°
• γ: 96.357 ± 0.002°
• Cell volume: 1054.06 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2553
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No