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Information card for entry 4103147
Preview
| Coordinates | 4103147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H66 Br Fe N2 O6 |
|---|---|
| Calculated formula | C81 H62 Br Fe N2 O6 |
| SMILES | [Fe]123(Oc4c(Br)cc5c(c4)cccc5)(Oc4c(cc5c(cccc5)c4c4c(c5ccccc5)ccc5c4cccc5)C[NH]2[C@@H]([C@H]([NH]3Cc2c(O1)c(c1c(c2)cccc1)c1c(c2ccccc2)ccc2c1cccc2)c1ccccc1)c1ccccc1)[OH2].O.CC(=O)C |
| Title of publication | Enantioenriched Synthesis of C1-Symmetric BINOLs: Iron-Catalyzed Cross-Coupling of 2-Naphthols and Some Mechanistic Insight |
| Authors of publication | Hiromichi Egami; Kenji Matsumoto; Takuya Oguma; Takashi Kunisu; Tsutomu Katsuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13633 - 13635 |
| a | 13.8731 ± 0.0011 Å |
| b | 20.8602 ± 0.0017 Å |
| c | 21.8492 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6323.1 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178777 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103147.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103147.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103147.cif |
| 26102 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103147 via cif-deposit CGI script. |
4103147.cif |
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