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Information card for entry 4118494
Preview
| Coordinates | 4118494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H28 Cl N O6 |
|---|---|
| Calculated formula | C25 H28 Cl N O6 |
| SMILES | Clc1cc2[C@]3([C@@H](C(=O)OCC)[C@@H]4CC[C@H]3CC\4=C/C=O)C(=O)N(c2cc1)C(=O)OC(C)(C)C |
| Title of publication | Cross-trienamines in Asymmetric Organocatalysis |
| Authors of publication | Kim Søholm Halskov; Tore Kiilerich Johansen; Rebecca L. Davis; Marianne Steurer; Frank Jensen; Karl Anker Jørgensen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 12943 - 12946 |
| a | 7.61622 ± 0.00015 Å |
| b | 12.3664 ± 0.0003 Å |
| c | 13.3676 ± 0.0002 Å |
| α | 75.4211 ± 0.0017° |
| β | 89.7585 ± 0.0015° |
| γ | 75.0582 ± 0.0018° |
| Cell volume | 1174.81 ± 0.04 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1717 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.386 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118494.cif |
| 178955 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/84. |
4118494.cif |
| 107638 | 2014-03-21 | cif/4 Fixing some wrong formula/Z values |
4118494.cif |
| 76031 | 2013-03-14 | cif/ Adding structures of 4118494 via cif-deposit CGI script. |
4118494.cif |
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Users of the data should acknowledge the original authors of the
structural data.