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Information card for entry 2239974
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| Coordinates | 2239974.cif |
|---|---|
| Structure factors | 2239974.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>R</i>)-2'-Benzyloxy-[1,1'-binaphthalen]-2-yl trifluoromethanesulfonate |
|---|---|
| Formula | C28 H19 F3 O4 S |
| Calculated formula | C28 H19 F3 O4 S |
| SMILES | S(=O)(=O)(Oc1ccc2ccccc2c1c1c2ccccc2ccc1OCc1ccccc1)C(F)(F)F |
| Title of publication | Crystal structure of (<i>R</i>)-2'-benzyloxy-[1,1'-binaphthalen]-2-yl trifluoromethanesulfonate |
| Authors of publication | Carrilho, Rui M. B.; Pereira, Mariette M.; Maria, Teresa M. R.; Eusébio, M. Ermelinda S.; Rodrigues, V. H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1096 - o1097 |
| a | 9.3383 ± 0.0004 Å |
| b | 12.338 ± 0.0005 Å |
| c | 20.5893 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2372.22 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239974.cif 2239974.hkl |
| 181318 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99. |
2239974.cif 2239974.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239974.cif 2239974.hkl |
| 123682 | 2014-09-11 | cif/ hkl/ Adding structures of 2239974 via cif-deposit CGI script. |
2239974.cif 2239974.hkl |
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Users of the data should acknowledge the original authors of the
structural data.