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Information card for entry 7112850
Preview
| Coordinates | 7112850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H73 Cu F N3 O3 |
|---|---|
| Calculated formula | C66 H73 Cu F N3 O3 |
| SMILES | C1(=[Cu]OC2(C(=O)N(c3c2cc(cc3)F)C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(cc2)OC)N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCC |
| Title of publication | Copper-catalyzed asymmetric addition of arylboronates to isatins: a catalytic cycle involving alkoxocopper intermediates |
| Authors of publication | Shintani, Ryo; Takatsu, Keishi; Hayashi, Tamio |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 36 |
| Pages of publication | 6822 - 6824 |
| a | 13.033 ± 0.002 Å |
| b | 10.328 ± 0.0018 Å |
| c | 42.357 ± 0.007 Å |
| α | 90° |
| β | 90.232 ± 0.003° |
| γ | 90° |
| Cell volume | 5701.4 ± 1.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275228 (current) | 2022-05-09 | cif/7/11/28/ Replaced the '(J\(B' sequence with a backslash symbol ('\') in multiple data values in entries 7112849-7112850. |
7112850.cif |
| 275227 | 2022-05-09 | cif/7/11/28/ Updated bibliographic information in entries 7112849-7112850. |
7112850.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7112850.cif |
| 112122 | 2014-04-29 | cif/ Adding structures of 7112849, 7112850 via cif-deposit CGI script. |
7112850.cif |
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Users of the data should acknowledge the original authors of the
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