Information card for entry 4026251

Structure parameters

• Formula: C32 H41 N O7 S
• Calculated formula: C32 H41 N O7 S
• SMILES: S(c1ccc(cc1)C)([C@]1(C(=O)OC(C)(C)C)[C@H]2c3ccccc3C=CN2[C@H](C(=O)OCC)[C@H]1C(OCC)OCC)=O
• 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: 8.7677 ± 0.0004 Å
• b: 16.5022 ± 0.0007 Å
• c: 20.6975 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2994.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No