Information card for entry 1507017

Structure parameters

• Formula: C5 H4 N4 O2
• Calculated formula: C5 H4 N4 O2
• SMILES: n12c(NC(=O)NC1=O)cnc2
• Title of publication: Mannich-type C-nucleosidations in the 5,8-diaza-7,9-dicarba-purine family.
• Authors of publication: Han, Bo; Jaun, Bernhard; Krishnamurthy, Ramanarayanan; Eschenmoser, Albert
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3691 - 3694
• a: 6.7316 ± 0.0003 Å
• b: 6.8747 ± 0.0004 Å
• c: 7.3778 ± 0.0004 Å
• α: 97.952 ± 0.002°
• β: 111.418 ± 0.002°
• γ: 109.334 ± 0.002°
• Cell volume: 286.57 ± 0.03 ų
• Cell temperature: 100 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: 0.0669
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No