Information card for entry 4100872

Structure parameters

• Formula: C12 H17 N5 O6
• Calculated formula: C12 H17 N5 O6
• SMILES: O=c1[nH]c(nc(N[C@H]2C[C@H](O)[C@H](C2)CO)c1N(=O)=O)NC(=O)C
• Title of publication: Base pairing and replicative processing of the formamidopyrimidine-{dG} {DNA} lesion
• Authors of publication: Ober, Matthias; Müller, Heiko; Pieck, Carsten; Gierlich, Johannes; Carell, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 51
• Pages of publication: 18143 - 18149
• a: 6.147 ± 0.0004 Å
• b: 11.4061 ± 0.0007 Å
• c: 20.3654 ± 0.0016 Å
• α: 90°
• β: 93.172 ± 0.009°
• γ: 90°
• Cell volume: 1425.7 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No