Information card for entry 7247723

Structure parameters

• Formula: C16 H14 Cl3 N2 O5 P S
• Calculated formula: C16 H14 Cl3 N2 O5 P 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: 17.2992 ± 0.0013 Å
• b: 6.8054 ± 0.0005 Å
• c: 34.882 ± 0.003 Å
• α: 90°
• β: 99.792 ± 0.008°
• γ: 90°
• Cell volume: 4046.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1453
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No