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Information card for entry 1549593
Preview
| Coordinates | 1549593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R)-3,3'-Di([1,1':3',1''-terphenyl]-5'-yl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diyl bis(dihydrogen phosphate) pyridinium salt |
|---|---|
| Formula | C67 H60 Cl2 N2 O8 P2 |
| Calculated formula | C67 H60 Cl2 N2 O8 P2 |
| SMILES | P(=O)(Oc1c(c2c(cc1c1cc(c3ccccc3)cc(c1)c1ccccc1)CCCC2)c1c(OP(=O)([O-])O)c(cc2c1CCCC2)c1cc(cc(c2ccccc2)c1)c1ccccc1)([O-])O.ClCCl.[nH+]1ccccc1.[nH+]1ccccc1 |
| Title of publication | Enantioselective aza-Friedel-Crafts reaction of furan with α-ketimino esters induced by a conjugated double hydrogen bond network of chiral bis(phosphoric acid) catalysts. |
| Authors of publication | Hatano, Manabu; Okamoto, Haruka; Kawakami, Taro; Toh, Kohei; Nakatsuji, Hidefumi; Sakakura, Akira; Ishihara, Kazuaki |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 30 |
| Pages of publication | 6361 - 6367 |
| a | 11.4778 ± 0.0015 Å |
| b | 13.6448 ± 0.0018 Å |
| c | 36.849 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5771 ± 1.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228805 (current) | 2019-11-17 | cif/ Updating files of 1549591, 1549592, 1549593, 1549594 Original log message: Adding full bibliography for 1549591--1549594.cif. |
1549593.cif |
| 208617 | 2018-06-25 | cif/ Adding structures of 1549591, 1549592, 1549593, 1549594 via cif-deposit CGI script. |
1549593.cif |
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Users of the data should acknowledge the original authors of the
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