Information card for entry 4023825

Structure parameters

• Formula: C32 H43 N O8 S2
• Calculated formula: C32 H43 N O8 S2
• SMILES: S1C(=C(C)N2[C@@H]([C@H]3C(=O)O[C@@H]([C@@]3(S(c3ccccc3)=O)[C@@H]12)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)C(=O)OCC)CCOC(=O)C
• Title of publication: Pyrrolo[2,1-b]thiazole Derivatives by Asymmetric 1,3-Dipolar Reactions of Thiazolium Azomethine Ylides to Activated Vinyl Sulfoxides
• Authors of publication: José Luis García Ruano; Alberto Fraile; M. Rosario Martín; Gema González; Cristina Fajardo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8484 - 8490
• a: 9.9977 ± 0.0007 Å
• b: 13.4422 ± 0.0009 Å
• c: 23.961 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3220.1 ± 0.4 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: 0.0563
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No