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Information card for entry 4132237
Preview
| Coordinates | 4132237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 Br O7 |
|---|---|
| Calculated formula | C16 H15 Br O7 |
| SMILES | Brc1c(O)c2c(O[C@](C(=O)OC)([C@@H]3OC(=O)CC3)CC2=O)cc1C |
| Title of publication | Asymmetric Synthesis of Gonytolide A: Strategic Use of an Aryl Halide Blocking Group for Oxidative Coupling. |
| Authors of publication | Wu, Xiaowei; Iwata, Takayuki; Scharf, Adam; Qin, Tian; Reichl, Kyle D.; Porco, Jr, John A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 18 |
| Pages of publication | 5969 - 5975 |
| a | 5.6776 ± 0.0002 Å |
| b | 14.2324 ± 0.0005 Å |
| c | 19.406 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1568.12 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132237.cif |
| 242238 | 2019-11-26 | cif/ Adding structures of 4132237 via cif-deposit CGI script. |
4132237.cif |
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Users of the data should acknowledge the original authors of the
structural data.