Information card for entry 2238755

Structure parameters

• Chemical name: 6-Hydroxy-5-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)(4-nitrophenyl)methyl]-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C21 H23 N3 O7
• Calculated formula: C21 H23 N3 O7
• SMILES: C1(=O)N(C(=O)C(=C(N1C)O)C(C1=C(CC(CC1=O)(C)C)O)c1ccc(cc1)N(=O)=O)C
• Title of publication: 6-Hydroxy-5-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)(4-nitrophenyl)methyl]-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Sureshbabu, N.; Sughanya, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1690 - o1691
• a: 12.747 ± 0.0002 Å
• b: 14.0577 ± 0.0003 Å
• c: 11.7639 ± 0.0002 Å
• α: 90°
• β: 99.752 ± 0.001°
• γ: 90°
• Cell volume: 2077.55 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No