Information card for entry 4026254

Structure parameters

• Chemical name: Ethyl [3S,3aS,4S,11bR,11cS,(S)S]-3-ethoxy-11c-p-tolylsulfinyl -1-oxo-3a,4,11b,11c-tetrahydro-1H,3H-furo[3',4':3,4]pyrrolo[2,1-a] isoquinoline-4-carboxylate
• Formula: C26 H27 N O6 S
• Calculated formula: C26 H27 N O6 S
• SMILES: S([C@@]12[C@H]3c4c(C=CN3[C@@H]([C@H]2[C@H](OC1=O)OCC)C(=O)OCC)cccc4)(=O)c1ccc(cc1)C
• Title of publication: Asymmetric Synthesis of Pyrrolo[2,1-a]isoquinoline Derivatives by 1,3-Dipolar Cycloadditions of Stabilized Isoquinolinium N-Ylides with Sulfinyl Dipolarophiles
• Authors of publication: José Luis García Ruano; Alberto Fraile; M. Rosario Martín; Gemma González; Cristina Fajardo; Ana María Martín-Castro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3296 - 3305
• a: 10.273 ± 0.0013 Å
• b: 10.2509 ± 0.0014 Å
• c: 11.609 ± 0.002 Å
• α: 90°
• β: 92.675 ± 0.011°
• γ: 90°
• Cell volume: 1221.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.0959
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No