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Information card for entry 1505252
Preview
| Coordinates | 1505252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4,4-dibromotetracyclo[6.2.1.0^2,7^.0^3,5^]undec-9-ene |
|---|---|
| Formula | C11 H12 Br2 |
| Calculated formula | C11 H12 Br2 |
| SMILES | BrC1(Br)[C@H]2[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C[C@@H]12)C4.BrC1(Br)[C@@H]2[C@H]3[C@H]4C=C[C@@H]([C@H]3C[C@H]12)C4 |
| Title of publication | Cope rearrangement versus a novel tandem retro-Diels-Alder-Diels-Alder reaction with role reversal. |
| Authors of publication | Su, Kuan-Jen; Mieusset, Jean-Luc; Arion, Vladimir B.; Brecker, Lothar; Brinker, Udo H. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 113 - 115 |
| a | 9.6375 ± 0.0008 Å |
| b | 10.0279 ± 0.0008 Å |
| c | 11.1469 ± 0.0009 Å |
| α | 90° |
| β | 109.864 ± 0.004° |
| γ | 90° |
| Cell volume | 1013.18 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0204 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505252.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505252.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505252.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505252.cif |
| 45458 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505252 via cif-deposit CGI script. |
1505252.cif |
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Users of the data should acknowledge the original authors of the
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