Information card for entry 2216024

Structure parameters

• Chemical name: 4,4,6,8-Tetramethyl-2-tosylpyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]pyrimidine- 7,9-dione
• Formula: C20 H25 N3 O5 S
• Calculated formula: C20 H25 N3 O5 S
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](C1)C1=C(OC2(C)C)N(C(=O)N(C1=O)C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2[C@@H](C1)C1=C(OC2(C)C)N(C(=O)N(C1=O)C)C)c1ccc(cc1)C
• Title of publication: 4,4,6,8-Tetramethyl-2-tosylpyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]pyrimidine-7,9-dione
• Authors of publication: K. Chinnakali; M. Jayagopi; D. Sudha; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4363 - o4363
• a: 14.5605 ± 0.0002 Å
• b: 8.9142 ± 0.0001 Å
• c: 15.3963 ± 0.0003 Å
• α: 90°
• β: 94.316 ± 0.001°
• γ: 90°
• Cell volume: 1992.7 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes