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Information card for entry 7110251
Preview
| Coordinates | 7110251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H9 Br O2 |
|---|---|
| Calculated formula | C8 H9 Br O2 |
| SMILES | C1(=CC(=CC1(C)C)C(=O)O)Br |
| Title of publication | Palladium-catalyzed intermolecular [3 + 2] carbocyclization of alkynols and propiolates: an efficient entry to halo-cyclopentadienes |
| Authors of publication | Yang Gao; Wanqing Wu; Huawen Huang; Yubing Huang; Huanfeng Jiang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 846 |
| a | 5.8136 ± 0.0002 Å |
| b | 20.7534 ± 0.0008 Å |
| c | 7.4685 ± 0.0003 Å |
| α | 90° |
| β | 103.62 ± 0.004° |
| γ | 90° |
| Cell volume | 875.75 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7110251.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7110251.cif |
| 180216 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02. |
7110251.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7110251.cif |
| 93833 | 2014-01-15 | cif/ Adding structures of 7110251, 7110252 via cif-deposit CGI script. |
7110251.cif |
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Users of the data should acknowledge the original authors of the
structural data.