Information card for entry 2235204

Structure parameters

• Common name: Caffeine‒<i>N</i>-phthaloyl-β-alanine (1/1)
• Chemical name: 3-(1,3-dioxoisoindolin-2-yl)propanoic acid‒ 1,3,7-trimethyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione (1/1)
• Formula: C19 H19 N5 O6
• Calculated formula: C19 H19 N5 O6
• Title of publication: Caffeine‒<i>N</i>-phthaloyl-β-alanine (1/1)
• Authors of publication: Bhatti, Moazzam H.; Yunus, Uzma; Shah, Syed Raza; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1888
• a: 8.3411 ± 0.0017 Å
• b: 9.0638 ± 0.0018 Å
• c: 13.162 ± 0.003 Å
• α: 77.105 ± 0.004°
• β: 82.394 ± 0.004°
• γ: 72.865 ± 0.004°
• Cell volume: 924.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes