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Information card for entry 4106838
Preview
| Coordinates | 4106838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H34 N2 O7 S |
|---|---|
| Calculated formula | C32 H34 N2 O7 S |
| SMILES | S(=O)(=O)(OCC[C@H]1c2c3c(n(c2C[C@H]([C@@H]1N(=O)=O)c1ccccc1)C(=O)OC(C)(C)C)cccc3)c1ccc(cc1)C |
| Title of publication | Asymmetric Catalysis of Diels-Alder Reactions with in Situ Generated Heterocyclic ortho-Quinodimethanes |
| Authors of publication | Yankai Liu; Manuel Nappi; Elena Arceo; Silvia Vera; Paolo Melchiorre |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 15212 - 15218 |
| a | 11.9335 ± 0.0003 Å |
| b | 11.9335 ± 0.0003 Å |
| c | 36.635 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4518.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4106838.cif |
| 288243 | 2023-12-12 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name. |
4106838.cif |
| 178814 | 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 4/10/68. |
4106838.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106838.cif |
| 53650 | 2012-04-20 | cif/ Adding structures of 4106838 via cif-deposit CGI script. |
4106838.cif |
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