Information card for entry 2231464

Structure parameters

• Chemical name: 2-(1,3-dioxoisoindolin-2-yl)acetic acid‒ 1,3,7-trimethyl-1,2,3,6-tetrahydro-7<i>H</i>-purine-2,6-dione (1/1)
• Formula: C18 H17 N5 O6
• Calculated formula: C18 H17 N5 O6
• SMILES: OC(=O)CN1C(=O)c2ccccc2C1=O.O=C1N(C(=O)N(c2ncn(c12)C)C)C
• Title of publication: The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid
• Authors of publication: Bhatti, Moazzam H.; Yunus, Uzma; Saeed, Sohail; Shah, Syed Raza; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2240
• a: 14.6595 ± 0.0005 Å
• b: 4.6567 ± 0.0002 Å
• c: 26.5281 ± 0.0008 Å
• α: 90°
• β: 101.408 ± 0.002°
• γ: 90°
• Cell volume: 1775.16 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1298
• 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