Information card for entry 7247712

Structure parameters

• Common name: Tiaconazole-L-tartrate-L-tartaric acid (2:2:1)salt cocrystal
• Formula: C44 H44 Cl6 N4 O20 S2
• Calculated formula: C44 H44 Cl6 N4 O20 S2
• SMILES: c1(c(cc(cc1)Cl)Cl)C(Cn1c[nH+]cc1)OCc1c(scc1)Cl.c1(c(cc(cc1)Cl)Cl)C(Cn1c[nH+]cc1)OCc1c(scc1)Cl.C(=O)([C@@H]([C@H](C(=O)O)O)O)O.C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].C(=O)([C@@H]([C@H](C(=O)[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: 7.5563 ± 0.0002 Å
• b: 8.3022 ± 0.0002 Å
• c: 20.6593 ± 0.0005 Å
• α: 83.732 ± 0.002°
• β: 82.528 ± 0.002°
• γ: 89.714 ± 0.002°
• Cell volume: 1277.3 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No