Information card for entry 7249213

Structure parameters

• Common name: Azathioprine-2-methoxyethanol hydrate
• Chemical name: Azathioprine-2-methoxyethanol hydrate
• Formula: C21 H24 N14 O7 S2
• Calculated formula: C21 H24 N14 O7 S2
• 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: 4.379 ± 0.0004 Å
• b: 25.0168 ± 0.0019 Å
• c: 24.5692 ± 0.0018 Å
• α: 90°
• β: 91.152 ± 0.006°
• γ: 90°
• Cell volume: 2691 ± 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: 0.1609
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No