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Information card for entry 4026396
Preview
Coordinates | 4026396.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H41 N O7 S2 |
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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 Å3 |
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 |
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