Information card for entry 7249212

Structure parameters

• Common name: Azathioprine-hemidioxane solvate
• Chemical name: Azathioprine-hemidioxane solvate
• Formula: C11 H11 N7 O3 S
• Calculated formula: C11 H11 N7 O3 S
• Title of publication: Serendipitous discovery of a novel polymorph of an immunosuppressant drug azathioprine: Phase transformation, solubility, dissolution and stability study
• Authors of publication: Kalavalapudi, Likhitha; Palani, Sivanarayanan; Nechipadappu, Sunil Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 4.4622 ± 0.0008 Å
• b: 15.295 ± 0.002 Å
• c: 19.852 ± 0.003 Å
• α: 90°
• β: 92.035 ± 0.011°
• γ: 90°
• Cell volume: 1354 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No