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Information card for entry 4102234
Preview
| Coordinates | 4102234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 Br N O2 |
|---|---|
| Calculated formula | C24 H24 Br N O2 |
| SMILES | c1(ccc(cc1)C(=O)OC[C@H]1CCC[C@]2(c3cc(ccc3CC[C@H]12)C#N)C)Br |
| Title of publication | Enantioselective Polyene Cyclization via Organo-SOMO Catalysis |
| Authors of publication | Sebastian Rendler; David W. C. MacMillan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 5027 - 5029 |
| a | 8.5337 ± 0.0009 Å |
| b | 10.3702 ± 0.0006 Å |
| c | 13.3899 ± 0.0012 Å |
| α | 69.135 ± 0.008° |
| β | 82.489 ± 0.01° |
| γ | 67.433 ± 0.008° |
| Cell volume | 1022.44 ± 0.17 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
4102234.cif |
| 178768 | 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 4/10/22. |
4102234.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102234.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102234.cif |
| 25092 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102234 via cif-deposit CGI script. |
4102234.cif |
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Users of the data should acknowledge the original authors of the
structural data.