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Information card for entry 4118227
Preview
Coordinates | 4118227.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C17 H25 N O2 S |
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Calculated formula | C17 H25 N O2 S |
SMILES | S(=O)(=O)(N1CC[C@H](C2CCCCC2)C1)c1ccc(C)cc1 |
Title of publication | Copper-Catalyzed Cross-Coupling of Nonactivated Secondary Alkyl Halides and Tosylates with Secondary Alkyl Grignard Reagents |
Authors of publication | Chu-Ting Yang; Zhen-Qi Zhang; Jun Liang; Jing-Hui Liu; Xiao-Yu Lu; Huan-Huan Chen; Lei Liu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 11124 - 11127 |
a | 6.3826 ± 0.0002 Å |
b | 17.8095 ± 0.0007 Å |
c | 14.7575 ± 0.0005 Å |
α | 90° |
β | 99.669 ± 0.004° |
γ | 90° |
Cell volume | 1653.67 ± 0.1 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0545 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.0831 |
Weighted residual factors for all reflections included in the refinement | 0.0912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118227.cif |
178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118227.cif |
75750 | 2013-03-13 | cif/ Adding structures of 4118227 via cif-deposit CGI script. |
4118227.cif |
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Users of the data should acknowledge the original authors of the
structural data.