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Information card for entry 1501968
Preview
| Coordinates | 1501968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H27 N O2 |
|---|---|
| Calculated formula | C25 H27 N O2 |
| SMILES | O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)CC1.[NH3+]Cc1ccccc1.O=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)CC1.[NH3+]Cc1ccccc1 |
| 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 | 28.765 ± 0.006 Å |
| b | 6.134 ± 0.0012 Å |
| c | 25.888 ± 0.005 Å |
| α | 90° |
| β | 116.08 ± 0.03° |
| γ | 90° |
| Cell volume | 4102.7 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0798 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.1844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.69996 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501968.cif |
| 176729 | 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. |
1501968.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1501968.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501968.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501968.cif |
| 35306 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501968 via cif-deposit CGI script. |
1501968.cif |
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Users of the data should acknowledge the original authors of the
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