Information card for entry 2222917

Structure parameters

• Chemical name: <i>cis</i>-1-Ethyl-4,4,6,8-tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-\ 1<i>H</i>-pyrrolo[3',4':3,4]pyrano[6,5-<i>d</i>]pyrimidine-7,9-dione
• Formula: C22 H29 N3 O5 S
• Calculated formula: C22 H29 N3 O5 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H]([C@@H]1CC)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]([C@H]1CC)C1=C(OC2(C)C)N(C(=O)N(C1=O)C)C)c1ccc(cc1)C
• Title of publication: <i>cis</i>-1-Ethyl-4,4,6,8-tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-1<i>H</i>-pyrrolo[3',4':3,4]pyrano[6,5-<i>d</i>]pyrimidine-7,9-dione
• Authors of publication: Chinnakali, K.; Sudha, D.; Jayagobi, M.; Raghunathan, R.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1862 - o1863
• a: 13.214 ± 0.0002 Å
• b: 9.5681 ± 0.0002 Å
• c: 16.8256 ± 0.0003 Å
• α: 90°
• β: 98.946 ± 0.001°
• γ: 90°
• Cell volume: 2101.43 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes