Information card for entry 2006729

Structure parameters

• Chemical name: 8-Amino-7-(4-morpholinobutyl)-1,3-dimethyl-3,7-dihydro-1H-purine- 2,6-dione
• Formula: C15 H24 N6 O3
• Calculated formula: C15 H24 N6 O3
• SMILES: N1(C)C(=O)N(C)c2nc(n(c2C1=O)CCCCN1CCOCC1)N
• Title of publication: 8-Amino-7-(4-morpholinobutyl)theophylline
• Authors of publication: Karczmarzyk, Zbigniew; Pawłowski, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1650 - 1653
• a: 10.211 ± 0.002 Å
• b: 8.285 ± 0.001 Å
• c: 19.539 ± 0.003 Å
• α: 90°
• β: 99.32 ± 0.01°
• γ: 90°
• Cell volume: 1631.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No