Information card for entry 2008896

Structure parameters

• Chemical name: 1,3-dimethylisoguanine
• Formula: C7 H15 N5 O4
• Calculated formula: C7 H15 N5 O4
• SMILES: O=C1N(C(N)=C2N=CN=C2N1C)C.O.O.O
• Title of publication: 1,3-Dimethylisoguanine trihydrate
• Authors of publication: Gambardella, Maria Teresa do Prado; Dias, Ricardo Luis Araujo; Chehade, Claire Camargos; Berlinck, Roberto Gomes de Sousa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1585 - 1587
• a: 11.396 ± 0.001 Å
• b: 6.742 ± 0.002 Å
• c: 14.142 ± 0.001 Å
• α: 90°
• β: 94.58 ± 0.01°
• γ: 90°
• Cell volume: 1083.1 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No