Information card for entry 2006182

Structure parameters

• Common name: Theophylline
• Chemical name: 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• Title of publication: Methylxanthines. I. Anhydrous Theophylline
• Authors of publication: Ebisuzaki, Yukiko; Boyle, Paul D.; Smith, Jennifer A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 777 - 779
• a: 24.612 ± 0.002 Å
• b: 3.8302 ± 0.0004 Å
• c: 8.501 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 801.38 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 1.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No