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Information card for entry 1560126
Preview
| Coordinates | 1560126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 O2 |
|---|---|
| Calculated formula | C25 H18 O2 |
| SMILES | O=C(O)/C(=C/c1ccccc1)c1c2c(ccc1c1ccccc1)cccc2 |
| Title of publication | Facile synthesis of axially chiral styrene-type carboxylic acids via palladium-catalyzed asymmetric C–H activation |
| Authors of publication | Yang, Chi; Wu, Tian-Rui; Li, Yan; Wu, Bing-Bing; Jin, Ruo-Xing; Hu, Duo-Duo; Li, Yuan-Bo; Bian, Kang-Jie; Wang, Xi-Sheng |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 3726 - 3732 |
| a | 8.6935 ± 0.0002 Å |
| b | 11.1218 ± 0.0002 Å |
| c | 12.2142 ± 0.0002 Å |
| α | 87.376 ± 0.001° |
| β | 70.785 ± 0.002° |
| γ | 81.619 ± 0.001° |
| Cell volume | 1103.26 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560126.cif |
| 263668 | 2021-04-05 | cif/ Updating files of 1560125, 1560126 Original log message: Adding full bibliography for 1560125--1560126.cif. |
1560126.cif |
| 261094 | 2021-01-21 | cif/ Adding structures of 1560125, 1560126 via cif-deposit CGI script. |
1560126.cif |
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Users of the data should acknowledge the original authors of the
structural data.