Information card for entry 2015281

Structure parameters

• Common name: 1,3-Dimethylisoguanine
• Chemical name: 6-amino-1,3-dimethyl-1H-purin-2(3H)-one
• Formula: C7 H9 N5 O
• Calculated formula: C7 H9 N5 O
• SMILES: C1(=O)N(C(=C2C(N1C)=NC=N2)N)C
• Title of publication: 1,3-Dimethylisoguanine
• Authors of publication: Kanda Panthong; Mary J. Garson; Paul V. Bernhardt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o193 - o195
• a: 8.9352 ± 0.0009 Å
• b: 6.105 ± 0.0006 Å
• c: 14.678 ± 0.002 Å
• α: 90°
• β: 96.37 ± 0.01°
• γ: 90°
• Cell volume: 795.73 ± 0.16 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: 0.1217
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes