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Information card for entry 7158041
Preview
Coordinates | 7158041.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H9 Br O2 |
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Calculated formula | C14 H9 Br O2 |
SMILES | Brc1ccc([C@H]2OC(=O)c3c2cccc3)cc1 |
Title of publication | Enantioselective synthesis of 3-aryl-phthalides through a nickel-catalyzed stereoconvergent cross-coupling reaction. |
Authors of publication | Xu, Si-Yu; Zhang, Rui; Zhang, Shu-Sheng; Feng, Chen-Guo |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 20 |
Pages of publication | 4492 - 4496 |
a | 6.2023 ± 0.0013 Å |
b | 11.202 ± 0.002 Å |
c | 16.755 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1164.1 ± 0.4 Å3 |
Cell temperature | 301 ± 2 K |
Ambient diffraction temperature | 301 ± 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 | 0.1044 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.0676 |
Weighted residual factors for all reflections included in the refinement | 0.0845 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
266167 (current) | 2021-06-05 | cif/ Updating files of 7158041 Original log message: Adding full bibliography for 7158041.cif. |
7158041.cif |
264569 | 2021-04-27 | cif/ Adding structures of 7158041 via cif-deposit CGI script. |
7158041.cif |
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