Information card for entry 1519914

Structure parameters

• Formula: C12 H14 N4 O2
• Calculated formula: C12 H14 N4 O2
• SMILES: c1nccn1[C@@H]1[C@@H]2[C@@H]([C@H](CO2)n2cncc2)OC1
• Title of publication: C12H14N4O2
• Authors of publication: Dervisi, A.; Horton, Peter N.; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 603
• a: 10.9342 ± 0.0002 Å
• b: 8.2762 ± 0.0003 Å
• c: 12.6979 ± 0.0004 Å
• α: 90°
• β: 92.78 ± 0.002°
• γ: 90°
• Cell volume: 1147.73 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No