Information card for entry 4026253

Structure parameters

• Chemical name: Ethyl [3R,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(=O)([C@@]12C(=O)O[C@@H](OCC)[C@@H]1[C@H](N1C=Cc3ccccc3[C@H]21)C(=O)OCC)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: 9.0923 ± 0.0005 Å
• b: 15.3412 ± 0.0006 Å
• c: 17.4219 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2430.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.0927
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No