Information card for entry 2021969

Structure parameters

• Common name: Deferiprone
• Chemical name: 3-Hydroxy-1,2-dimethylpyridin-4-one
• Formula: C7 H9 N O2
• Calculated formula: C7 H9 N O2
• SMILES: C1(=C(C(=O)C=CN1C)O)C
• Title of publication: Two novel polymorphic forms of iron-chelating agent deferiprone
• Authors of publication: Rajendrakumar, Satyasree; Durga, Anuja Surampudi Venkata Sai; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 193 - 200
• a: 6.4847 ± 0.0001 Å
• b: 13.6853 ± 0.0003 Å
• c: 7.1462 ± 0.0001 Å
• α: 90°
• β: 95.6583 ± 0.0008°
• γ: 90°
• Cell volume: 631.1 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes