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Information card for entry 4125453
Preview
| Coordinates | 4125453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H27 Br O6 |
|---|---|
| Calculated formula | C32 H27 Br O6 |
| SMILES | Brc1c([C@H]2[C@]3(c4cccc(OC)c4C(=O)C=C3)c3c4c(c(OC)cc3)c(OC)ccc24)cc(OC)cc1OC |
| Title of publication | Efficient Enantioselective Syntheses of (+)-Dalesconol A and B. |
| Authors of publication | Zhao, Guoqing; Xu, Guangqing; Qian, Chao; Tang, Wenjun |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3360 - 3363 |
| a | 10.4158 ± 0.0003 Å |
| b | 12.3181 ± 0.0004 Å |
| c | 20.3632 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2612.66 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125453.cif |
| 194836 | 2017-04-04 | cif/ Updating files of 4125453 Original log message: Adding full bibliography for 4125453.cif. |
4125453.cif |
| 192526 | 2017-03-01 | cif/ Adding structures of 4125453 via cif-deposit CGI script. |
4125453.cif |
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Users of the data should acknowledge the original authors of the
structural data.