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Information card for entry 4109083
Preview
| Coordinates | 4109083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 Br2 O5 |
|---|---|
| Calculated formula | C18 H16 Br2 O5 |
| SMILES | Brc1c(c2C=C[C@H]3[C@H](OC(=C3C(=O)OC)C(=O)OC)c2c(c1Br)C)C |
| Title of publication | Rhodium-Catalyzed Asymmetric Cyclodimerization of Oxa- and Azabicyclic Alkenes |
| Authors of publication | Takahiro Nishimura; Takahiro Kawamoto; Keigo Sasaki; Eiji Tsurumaki; Tamio Hayashi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1492 - 1493 |
| a | 12.21 ± 0.01 Å |
| b | 4.332 ± 0.003 Å |
| c | 16.228 ± 0.012 Å |
| α | 90° |
| β | 100.52 ± 0.03° |
| γ | 90° |
| Cell volume | 843.9 ± 1.1 Å3 |
| Cell temperature | 123.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71075 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. |
4109083.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109083.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109083.cif |
| 57835 | 2012-05-22 | cif/ Adding structures of 4109083 via cif-deposit CGI script. |
4109083.cif |
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Users of the data should acknowledge the original authors of the
structural data.