Information card for entry 2022890

Structure parameters

• Chemical name: Deferiprone-Catechol (2:3) cocrystal
• Formula: C32 H36 N2 O10
• Calculated formula: C32 H36 N2 O10
• Title of publication: Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug
• Authors of publication: Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 946 - 964
• a: 6.9488 ± 0.0017 Å
• b: 9.982 ± 0.002 Å
• c: 20.881 ± 0.005 Å
• α: 90°
• β: 90.927 ± 0.007°
• γ: 90°
• Cell volume: 1448.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes