Information card for entry 4026252

Structure parameters

• Formula: C26 H27 N O6 S
• Calculated formula: C26 H27 N O6 S
• SMILES: S(=O)(c1ccc(cc1)C)[C@@]12[C@H]3N([C@H]([C@@H]1[C@@H](OCC)OC2=O)C(=O)OCC)C=Cc1c3cccc1
• 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: 7.5083 ± 0.0005 Å
• b: 17.6294 ± 0.001 Å
• c: 18.7013 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2475.4 ± 0.3 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: 0.0481
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No