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Information card for entry 1501969
Preview
| Coordinates | 1501969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H38 Cl N O2 |
|---|---|
| Calculated formula | C35 H38 Cl N O2 |
| SMILES | [Cl-].O(C(=O)[C@@H]1[C@@H]([NH+](Cc2ccccc2)Cc2ccccc2)C[C@H](c2ccccc2)[C@@H]1c1ccccc1)C(C)C.[Cl-].O(C(=O)[C@H]1[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)C[C@@H](c2ccccc2)[C@H]1c1ccccc1)C(C)C |
| Title of publication | NHC-catalyzed/titanium(IV)-mediated highly diastereo- and enantioselective dimerization of enals. |
| Authors of publication | Cohen, Daniel T.; Cardinal-David, Benoit; Roberts, John M.; Sarjeant, Amy A.; Scheidt, Karl A. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1068 - 1071 |
| a | 10.9327 ± 0.0005 Å |
| b | 19.6472 ± 0.0009 Å |
| c | 27.9312 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5999.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1328 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501969.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501969.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501969.cif |
| 35307 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501969 via cif-deposit CGI script. |
1501969.cif |
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