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Information card for entry 4101736
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| Coordinates | 4101736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H17 I O3 |
|---|---|
| Calculated formula | C18 H17 I O3 |
| SMILES | c1(cc(c(cc1[C@@]1(C(=O)c2ccccc2CC1)C)OC)O)I |
| Title of publication | Enantioselective alpha-arylation of ketones with aryl triflates catalyzed by difluorphos complexes of palladium and nickel. |
| Authors of publication | Liao, Xuebin; Weng, Zhiqiang; Hartwig, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Journal issue | 1 |
| Pages of publication | 195 - 200 |
| a | 9.698 ± 0.007 Å |
| b | 7.153 ± 0.005 Å |
| c | 11.571 ± 0.007 Å |
| α | 90° |
| β | 92.098 ± 0.011° |
| γ | 90° |
| Cell volume | 802.1 ± 0.9 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101736.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4101736.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101736.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101736.cif |
| 22668 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101736 via cif-deposit CGI script. |
4101736.cif |
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Users of the data should acknowledge the original authors of the
structural data.