Information card for entry 4026396

Structure parameters

• Formula: C36 H41 N O7 S2
• Calculated formula: C34 H37 N O6 S2
• SMILES: S(=O)(N1[C@H](c2cc(OC)c(OC)cc2CC1)Cc1c(S(=O)c2ccc(cc2)C)cc(OC)c(OC)c1)c1ccc(cc1)C
• Title of publication: Asymmetric Synthesis of (S)-(-)-Xylopinine. Use of the Sulfinyl Group as an Ipso Director in Aromatic SE
• Authors of publication: Virginia M. Mastranzo; Francisco Yuste; Benjamín Ortiz; Rubén Sánchez-Obregón; Rubén A. Toscano; José L. García Ruano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5036 - 5041
• a: 29.779 ± 0.003 Å
• b: 12.9861 ± 0.0015 Å
• c: 8.9843 ± 0.001 Å
• α: 90°
• β: 92.459 ± 0.002°
• γ: 90°
• Cell volume: 3471.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No