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Information card for entry 1565013
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1565013.cif |
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Original paper (by DOI) | HTML |
Chemical name | 4-(1-(benzo[b]thiophen-5-yl)ethyl)morpholin-4-ium chloride |
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Formula | C15 H20 Cl N O S |
Calculated formula | C15 H20 Cl N O S |
SMILES | s1c2ccc(C[C@H](C)[NH+]3CCOCC3)cc2cc1.[Cl-] |
Title of publication | General stereoretentive preparation of chiral secondary mixed alkylmagnesium reagents and their use for enantioselective electrophilic aminations. |
Authors of publication | Kremsmair, Alexander; Wilke, Henrik R.; Simon, Matthias M.; Schmidt, Quirin; Karaghiosoff, Konstantin; Knochel, Paul |
Journal of publication | Chemical science |
Year of publication | 2021 |
Journal volume | 13 |
Journal issue | 1 |
Pages of publication | 44 - 49 |
a | 7.2165 ± 0.0002 Å |
b | 12.5371 ± 0.0004 Å |
c | 16.4763 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1490.68 ± 0.08 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 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 | 0.047 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.0823 |
Weighted residual factors for all reflections included in the refinement | 0.0862 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1565013.html
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