Information card for entry 2006934

Structure parameters

• Chemical name: Diethyl 3,7-Hypoxanthyldiacetate
• Formula: C13 H16 N4 O5
• Calculated formula: C13 H16 N4 O5
• SMILES: n1cn(c2c(c1=O)n(cn2)CC(=O)OCC)CC(=O)OCC
• Title of publication: Diethyl 3,7-Hypoxanthyldiacetate
• Authors of publication: Sood, Geeta; Schwalbe, Carl H.; Fraser, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 114 - 116
• a: 11.356 ± 0.002 Å
• b: 13.243 ± 0.002 Å
• c: 20.002 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3008.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.118
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No