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Information card for entry 1568310
Preview
Coordinates | 1568310.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1 |
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Formula | C28 H32 O2 |
Calculated formula | C28 H32 O2 |
SMILES | OC(C(=C(c1ccc(OC)cc1)\CCC)\CCC)c1ccc(cc1)c1ccccc1 |
Title of publication | Ni-catalyzed arylation of alkynes with organoboronic acids and aldehydes to access stereodefined allylic alcohols. |
Authors of publication | Tao, Si-Chen; Meng, Fan-Cheng; Wang, Tie; Zheng, Yan-Long |
Journal of publication | Chemical science |
Year of publication | 2023 |
Journal volume | 14 |
Journal issue | 8 |
Pages of publication | 2040 - 2045 |
a | 17.9673 ± 0.0007 Å |
b | 15.1856 ± 0.0005 Å |
c | 18.5806 ± 0.0008 Å |
α | 90° |
β | 103.304 ± 0.004° |
γ | 90° |
Cell volume | 4933.6 ± 0.3 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1251 |
Residual factor for significantly intense reflections | 0.0955 |
Weighted residual factors for significantly intense reflections | 0.2689 |
Weighted residual factors for all reflections included in the refinement | 0.3144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
299904 (current) | 2025-06-02 | cif/1: Fixing Z values and formulae |
1568310.cif |
281347 | 2023-03-04 | cif/ Updating files of 1568308, 1568309, 1568310 Original log message: Adding full bibliography for 1568308--1568310.cif. |
1568310.cif |
280474 | 2023-01-21 | cif/ Adding structures of 1568308, 1568309, 1568310 via cif-deposit CGI script. |
1568310.cif |
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Users of the data should acknowledge the original authors of the
structural data.