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Information card for entry 7155462
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| Coordinates | 7155462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Chloride substitute |
|---|---|
| Chemical name | (S)-1-(5-Chlorobenzofuran-2-yl)-2-nitroethanol |
| Formula | C10 H8 Cl N O4 |
| Calculated formula | C10 H8 Cl N O4 |
| SMILES | Clc1cc2cc(oc2cc1)[C@@H](O)CN(=O)=O |
| Title of publication | Efficient synthesis of chiral benzofuryl β-amino alcohols via a catalytic asymmetric Henry reaction. |
| Authors of publication | Chen, Wei; Zhou, Zhao-Hui; Chen, Hong-Bin |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2017 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1530 - 1536 |
| a | 5.5571 ± 0.0002 Å |
| b | 5.6305 ± 0.0002 Å |
| c | 32.3624 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1012.6 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193888 (current) | 2017-03-05 | cif/ Updating files of 7155461, 7155462 Original log message: Adding full bibliography for 7155461--7155462.cif. |
7155462.cif |
| 190697 | 2017-01-19 | cif/ Adding structures of 7155461, 7155462 via cif-deposit CGI script. |
7155462.cif |
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Users of the data should acknowledge the original authors of the
structural data.