Information card for entry 2227157

Structure parameters

• Chemical name: 9-(1,1-Dimethyl-3-oxobutyl)adenine
• Formula: C11 H15 N5 O
• Calculated formula: C11 H15 N5 O
• SMILES: CC(=O)CC(n1cnc2c1ncnc2N)(C)C
• Title of publication: 9-(1,1-Dimethyl-3-oxobutyl)adenine
• Authors of publication: Kong, Dulin; Wu, Mingshu; Li, Huiyan; Ma, Jingya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2475
• a: 8.2565 ± 0.0008 Å
• b: 11.2229 ± 0.0011 Å
• c: 13.4021 ± 0.0013 Å
• α: 78.421 ± 0.001°
• β: 89.551 ± 0.002°
• γ: 88.483 ± 0.001°
• Cell volume: 1216.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes