Information card for entry 1546995

Structure parameters

• Chemical name: Compound 24
• Formula: C17.67 H21.28 Cl1.3 N0.89 O1.78
• Calculated formula: C17.6724 H21.2813 Cl1.30222 N0.888889 O1.77778
• Title of publication: Tertiary Amine Synthesis via Reductive Coupling of Amides with Grignard Reagents
• Authors of publication: Dixon, Darren; Xie, Lan-Gui
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 18.548 ± 0.004 Å
• b: 11.9461 ± 0.0013 Å
• c: 18.0773 ± 0.0018 Å
• α: 90°
• β: 96.376 ± 0.014°
• γ: 90°
• Cell volume: 3980.7 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections: 0.2966
• Weighted residual factors for significantly intense reflections: 0.2241
• Weighted residual factors for all reflections included in the refinement: 0.2959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0347
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No