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Information card for entry 7246454
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| Coordinates | 7246454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-N-(3-(2-bromo-3-methylphenyl)-2-methylpropyl)prop-2-en-1-amine hydrochloride |
|---|---|
| Formula | C14 H21 Br Cl N |
| Calculated formula | C14 H21 Br Cl N |
| SMILES | Brc1c(C)cccc1C[C@@H](C[NH2+]CC=C)C.[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 | 4.9604 ± 0.0002 Å |
| b | 10.8195 ± 0.0004 Å |
| c | 29.3754 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1576.55 ± 0.1 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
7246454.cif |
| 281922 | 2023-03-17 | cif/ Adding structures of 7246452, 7246453, 7246454, 7246455, 7246456, 7246457, 7246458 via cif-deposit CGI script. |
7246454.cif |
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Users of the data should acknowledge the original authors of the
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