Information card for entry 7243937

Structure parameters

• Formula: C22 H17 F2 N5 O S
• Calculated formula: C22 H17 F2 N5 O S
• SMILES: s1c(nc(c1)c1ccc(C#N)cc1)[C@@H]([C@](O)(Cn1ncnc1)c1cc(F)ccc1F)C
• 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: 5.825 ± 0.0003 Å
• b: 17.3293 ± 0.0008 Å
• c: 9.7547 ± 0.0004 Å
• α: 90°
• β: 97.072 ± 0.002°
• γ: 90°
• Cell volume: 977.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No