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Information card for entry 4030683
Preview
| Coordinates | 4030683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 Br3 Cl3 O6 |
|---|---|
| Calculated formula | C17 H14 Br3 Cl3 O6 |
| SMILES | Br[C@]1(C[C@](CC(Cl)(Cl)Cl)(COC1=O)C(=O)OC)COC(=O)c1cc(Br)cc(Br)c1.Br[C@@]1(C[C@@](CC(Cl)(Cl)Cl)(COC1=O)C(=O)OC)COC(=O)c1cc(Br)cc(Br)c1 |
| Title of publication | Stereoselective Formation of Eight-Membered Rings by Radical Cyclization of Silylenedioxy-Tethered Bis-methacrylate Derivatives. |
| Authors of publication | Meng, Fan-Yi; Huang, Shou-Ling; Liu, Yi-Hung; Hu, Ziqiang; Lai, Guoqiao; Luh, Tien-Yau |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 5 |
| Pages of publication | 2869 - 2873 |
| a | 6.0225 ± 0.0004 Å |
| b | 13.2389 ± 0.0011 Å |
| c | 14.6415 ± 0.0014 Å |
| α | 67.651 ± 0.008° |
| β | 82.712 ± 0.007° |
| γ | 84.717 ± 0.006° |
| Cell volume | 1069.75 ± 0.17 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030683.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030683.cif |
| 134840 | 2015-04-04 | cif/ Updating files of 4030683 Original log message: Adding full bibliography for 4030683.cif. |
4030683.cif |
| 131797 | 2015-02-13 | cif/ Adding structures of 4030683 via cif-deposit CGI script. |
4030683.cif |
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