Information card for entry 7109955

Structure parameters

• Formula: C16 H23 Cl N2 O
• Calculated formula: C16 H23 Cl N2 O
• SMILES: [Cl-].c1ccccc1CC[C@@H](C(=O)NCC=C)[NH2+]CC=C
• Title of publication: Trichloromethyl ketones: asymmetric transfer hydrogenation and subsequent Jocic-type reactions with amines
• Authors of publication: Michael S. Perryman; Matthew E. Harris; Jade L. Foster; Anushka Joshi; Guy J. Clarkson; David J. Fox
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10022
• a: 4.89752 ± 0.00009 Å
• b: 11.8626 ± 0.0002 Å
• c: 28.4357 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.04 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0421
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No