Information card for entry 2216163

Structure parameters

• Chemical name: 4,4,7,7-Tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-1H- pyrrolo[3,4-c]pyrano[6,5-b]cyclohexan-9-one
• Formula: C22 H29 N O4 S
• Calculated formula: C22 H29 N O4 S
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C1=C(OC2(C)C)CC(CC1=O)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2[C@H](C1)C1=C(OC2(C)C)CC(CC1=O)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2[C@H](C1)C1=C(OC2(C)C)CC(CC1=O)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](C1)C1=C(OC2(C)C)CC(CC1=O)(C)C)c1ccc(cc1)C
• Title of publication: 4,4,7,7-Tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]cyclohexan-9-one
• Authors of publication: K. Chinnakali; D. Sudha; M. Jayagopi; 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: o4436 - o4437
• a: 14.5021 ± 0.0007 Å
• b: 15.0787 ± 0.0007 Å
• c: 16.9696 ± 0.0008 Å
• α: 64.059 ± 0.002°
• β: 69.821 ± 0.002°
• γ: 71.636 ± 0.003°
• Cell volume: 3072.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes