Information card for entry 2232996

Structure parameters

• Common name: theophylline
• Chemical name: 1,3-dimethyl-7<i>H</i>-purine-2,6-dione
• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• SMILES: C1(=O)c2c(N(C(=O)N1C)C)nc[nH]2
• Title of publication: A monoclinic polymorph of theophylline
• Authors of publication: Zhang, Shuo; Fischer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3357
• a: 7.8935 ± 0.0006 Å
• b: 12.9087 ± 0.0007 Å
• c: 15.9055 ± 0.0008 Å
• α: 90°
• β: 104.214 ± 0.005°
• γ: 90°
• Cell volume: 1571.07 ± 0.17 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 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: 0.09
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes