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Information card for entry 1506952
Preview
| Coordinates | 1506952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H17 Br O4 |
|---|---|
| Calculated formula | C11 H17 Br O4 |
| SMILES | Br[C@H]1C(C)(C)O[C@H]2COC(=O)O[C@@]2(CC1)C |
| Title of publication | Alkene substituents for selective activation of endo-regioselective polyepoxide oxacyclizations. |
| Authors of publication | Bravo, Fernando; McDonald, Frank E.; Neiwert, Wade A.; Hardcastle, Kenneth I. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 24 |
| Pages of publication | 4487 - 4489 |
| a | 7.208 Å |
| b | 7.208 Å |
| c | 42.0575 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1892.36 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1506952.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. |
1506952.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. |
1506952.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506952.cif |
| 51570 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506951, 1506952 via cif-deposit CGI script. |
1506952.cif |
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Users of the data should acknowledge the original authors of the
structural data.