Information card for entry 1565013

Structure parameters

• Chemical name: 4-(1-(benzo[b]thiophen-5-yl)ethyl)morpholin-4-ium chloride
• 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 ų
• 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