Information card for entry 7243935

Structure parameters

• Formula: C29.42 H25.64 F2 N5.21 O4 S2
• Calculated formula: C29.424 H25.636 F2 N5.212 O4 S2
• Title of publication: Exploring the solid form landscape of the antifungal drug isavuconazole: crystal structure analysis, phase transformation behavior and dissolution performance
• Authors of publication: Voronin, Alexander P.; Vasilev, Nikita A.; Surov, Artem O.; Churakov, Andrei V.; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8513 - 8526
• a: 29.078 ± 0.004 Å
• b: 8.723 ± 0.0012 Å
• c: 12.0174 ± 0.0016 Å
• α: 90°
• β: 93.915 ± 0.006°
• γ: 90°
• Cell volume: 3041.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No