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Information card for entry 7246457
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| Coordinates | 7246457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-N-(3-(2-bromo-5-fluorophenyl)-2-methylpropyl)prop-2-en-1-amine hydrochloride |
|---|---|
| Formula | C13 H18 Br Cl F N |
| Calculated formula | C13 H18 Br Cl F N |
| SMILES | Brc1c(C[C@@H](C[NH2+]CC=C)C)cc(F)cc1.[Cl-] |
| Title of publication | Chemo-enzymatic synthesis of chiral 3-substituted tetrahydroquinolines by a sequential biocatalytic cascade and Buchwald–Hartwig cyclization |
| Authors of publication | Xu, Zefei; Feng, Jinhui; Yao, Peiyuan; Wu, Qiaqing; Zhu, Dunming |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 12 |
| Pages of publication | 4667 - 4673 |
| a | 4.8335 ± 0.0001 Å |
| b | 26.095 ± 0.0006 Å |
| c | 11.3444 ± 0.0003 Å |
| α | 90° |
| β | 90.954 ± 0.002° |
| γ | 90° |
| Cell volume | 1430.67 ± 0.06 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286153 (current) | 2023-09-05 | cif/ Updating files of 7246452, 7246453, 7246454, 7246455, 7246456, 7246457, 7246458 Original log message: Adding full bibliography for 7246452--7246458.cif. |
7246457.cif |
| 281922 | 2023-03-17 | cif/ Adding structures of 7246452, 7246453, 7246454, 7246455, 7246456, 7246457, 7246458 via cif-deposit CGI script. |
7246457.cif |
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Users of the data should acknowledge the original authors of the
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