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Information card for entry 4102039
Preview
| Coordinates | 4102039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H18 Br2 O3 |
|---|---|
| Calculated formula | C32 H18 Br2 O3 |
| SMILES | Brc1c2[C@H]3[C@]45[C@@](C6c7ccccc7C4c4c6cccc4)([C@H](c4c3cccc4)c2c(Br)cc1)C(=O)OC5=O |
| Title of publication | Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions |
| Authors of publication | Steven E. Wheeler; Anne J. McNeil; Peter Müller; Timothy M. Swager; K. N. Houk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 3304 - 3311 |
| a | 9.264 ± 0.005 Å |
| b | 10.318 ± 0.006 Å |
| c | 13.601 ± 0.008 Å |
| α | 84.916 ± 0.009° |
| β | 86.667 ± 0.009° |
| γ | 67.45 ± 0.008° |
| Cell volume | 1195.5 ± 1.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
4102039.cif |
| 178766 | 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 4/10/20. |
4102039.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102039.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102039.cif |
| 24861 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4102039 via cif-deposit CGI script. |
4102039.cif |
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Users of the data should acknowledge the original authors of the
structural data.