Information card for entry 2214660

Structure parameters

• Chemical name: Doxofylline–acrylic acid (1/1)
• Formula: C14 H18 N4 O6
• Calculated formula: C14 H18 N4 O6
• SMILES: CN1C(=O)N(C)c2c(C1=O)n(cn2)CC1OCCO1.C=CC(=O)O
• Title of publication: Doxofylline–acrylic acid (1/1)
• Authors of publication: Wen-Jie Feng; Xin-Jü Ma; Zhan Shu; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3609 - o3609
• a: 5.5365 ± 0.0006 Å
• b: 10.1199 ± 0.0012 Å
• c: 14.2916 ± 0.0016 Å
• α: 87.182 ± 0.002°
• β: 88.023 ± 0.002°
• γ: 80.578 ± 0.002°
• Cell volume: 788.7 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes