Information card for entry 2004890

Structure parameters

• Common name: 4,5-ethylenedioxy-1,3-dimethyl-dihydrouric acid
• Chemical name: cis-4,5-ethylenedioxy-1,3-dimethyltetrahydropurine-2,6,8-trione
• Formula: C9 H12 N4 O5
• Calculated formula: C9 H12 N4 O5
• SMILES: CN1C(=O)N(C)[C@@]23[C@@](C1=O)(NC(=O)N2)OCCO3.CN1C(=O)N(C)[C@]23[C@](C1=O)(NC(=O)N2)OCCO3
• Title of publication: <i>cis</i>-Perhydro-1,3-dimethyl-4,5-(epoxyethanoxy)purine-2,6,8-trione
• Authors of publication: Poje, N.; Poje, M.; Vickovic, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1311 - 1313
• a: 15.187 ± 0.005 Å
• b: 12.883 ± 0.003 Å
• c: 11.468 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.8 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.0711
• Goodness-of-fit parameter for all reflections: 0.982
• Goodness-of-fit parameter for significantly intense reflections: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No