Information card for entry 8105231

Structure parameters

• Formula: C20 H24 N4 O6
• Calculated formula: C20 H24 N4 O6
• Title of publication: Crystal structure of 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione 4-hydroxybenzoic acid, C20H24N4O6
• Authors of publication: Li, Peizhe; Liu, Lei; Lou, Benyong; Zhan, Hongbing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 599 - 600
• a: 8.2441 ± 0.0005 Å
• b: 11.6409 ± 0.0006 Å
• c: 12.0107 ± 0.0009 Å
• α: 64.328 ± 0.006°
• β: 70.778 ± 0.006°
• γ: 86.678 ± 0.004°
• Cell volume: 976.09 ± 0.13 ų
• Cell temperature: 100 ± 10 K
• Ambient diffraction temperature: 100 ± 10 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: 0.0854
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No