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Information card for entry 4105609
Preview
| Coordinates | 4105609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H40 Cl10 N4 O |
|---|---|
| Calculated formula | C46 H40 Cl10 N4 O |
| SMILES | c1(cn([C@@H](Cc2ccccc2)C(c2ccccc2)(c2ccccc2)NC(=O)c2ccccc2)n[n+]1Cc1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-] |
| Title of publication | Chiral 1,2,3-Triazoliums as New Cationic Organic Catalysts with Anion-Recognition Ability: Application to Asymmetric Alkylation of Oxindoles |
| Authors of publication | Kohsuke Ohmatsu; Mari Kiyokawa; Takashi Ooi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 1307 - 1309 |
| a | 12.291 ± 0.002 Å |
| b | 13.669 ± 0.003 Å |
| c | 14.416 ± 0.003 Å |
| α | 90.076 ± 0.004° |
| β | 92.249 ± 0.003° |
| γ | 90.223 ± 0.003° |
| Cell volume | 2420.1 ± 0.8 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105609.cif |
| 178802 | 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 4/10/56. |
4105609.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105609.cif |
| 52368 | 2012-04-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105609 via cif-deposit CGI script. |
4105609.cif |
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