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Information card for entry 7246458
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Coordinates | 7246458.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (S)-N-(3-(2-bromo-6-fluorophenyl)-2-methylpropyl)prop-2-en-1-amine hydrochloride |
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Formula | C13 H18 Br Cl F N |
Calculated formula | C13 H18 Br Cl F N |
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 | 4.7559 ± 0.0002 Å |
b | 10.6799 ± 0.0004 Å |
c | 28.6366 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1454.53 ± 0.09 Å3 |
Cell temperature | 113.15 K |
Ambient diffraction temperature | 113.15 K |
Number of distinct elements | 6 |
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 | 0.0467 |
Residual factor for significantly intense reflections | 0.0394 |
Weighted residual factors for significantly intense reflections | 0.0842 |
Weighted residual factors for all reflections included in the refinement | 0.0879 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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