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Information card for entry 4121702
Preview
| Coordinates | 4121702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H26 N2 O3 S |
|---|---|
| Calculated formula | C21 H26 N2 O3 S |
| SMILES | C1CCC(=C(\c2ccc(cc2)N(C)C)N(C)S(=O)(=O)c2ccc(cc2)C)\O1 |
| Title of publication | Regiocontrolled palladium-catalyzed arylative cyclizations of alkynols. |
| Authors of publication | Fujino, Daishi; Yorimitsu, Hideki; Osuka, Atsuhiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 17 |
| Pages of publication | 6255 - 6258 |
| a | 9.7792 ± 0.0003 Å |
| b | 10.4539 ± 0.0003 Å |
| c | 11.2183 ± 0.0003 Å |
| α | 100.735 ± 0.0019° |
| β | 103.186 ± 0.002° |
| γ | 111.1 ± 0.0018° |
| Cell volume | 995.25 ± 0.05 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179019 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17. |
4121702.cif |
| 112750 | 2014-05-04 | cif/ Updating files of 4121701, 4121702, 4121703, 4121704 Original log message: Adding full bibliography for 4121701--4121704.cif. |
4121702.cif |
| 109969 | 2014-04-18 | cif/ Adding structures of 4121702 via cif-deposit CGI script. |
4121702.cif |
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Users of the data should acknowledge the original authors of the
structural data.