Information card for entry 4103144

Structure parameters

• Formula: C17 H14 Cl N O
• Calculated formula: C17 H14 Cl N O
• SMILES: Clc1ccc(C#C[C@H](NC(=O)c2ccccc2)C)cc1
• Title of publication: Merging Nucleophilic and Hydrogen Bonding Catalysis: An Anion Binding Approach to the Kinetic Resolution of Propargylic Amines
• Authors of publication: Eric G. Klauber; Chandra Kanta De; Tejas K. Shah; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13624 - 13626
• a: 4.9747 ± 0.0003 Å
• b: 9.0028 ± 0.0006 Å
• c: 16.3273 ± 0.0011 Å
• α: 90°
• β: 94.265 ± 0.001°
• γ: 90°
• Cell volume: 729.21 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No