Information card for entry 7247710

Structure parameters

• Common name: Tiaconazole-2-Chloro-4-nitrobenzoic acid cocrystal
• Formula: C23 H16 Cl4 N3 O5 S
• Calculated formula: C23 H16 Cl4 N3 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: 7.7627 ± 0.0005 Å
• b: 11.9414 ± 0.0006 Å
• c: 14.9934 ± 0.0007 Å
• α: 110.029 ± 0.005°
• β: 96.939 ± 0.005°
• γ: 103.891 ± 0.005°
• Cell volume: 1235.79 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1344
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No