Information card for entry 2213084

Structure parameters

• Chemical name: 7-Allyl-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro- 1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-6-carbaldehyde
• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: c12c(C(=O)N(C(=O)N1C)C)cc(C=O)n2CC=C
• Title of publication: 7-Allyl-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-6-carbaldehyde
• Authors of publication: B. K. Satis Kumar; D. Gayathri; D. Velmurugan; K. Ravikumar; E. Ramesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2303 - o2305
• a: 6.7065 ± 0.0004 Å
• b: 13.1295 ± 0.0009 Å
• c: 13.6977 ± 0.0009 Å
• α: 90°
• β: 99.613 ± 0.001°
• γ: 90°
• Cell volume: 1189.19 ± 0.13 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: 0.0503
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes