Information card for entry 1545067

Structure parameters

• Formula: C16 H18 Cl N3 O
• Calculated formula: C16 H18 Cl N3 O
• SMILES: [C@@](c1ccc(cc1)Cl)(c1cnccc1)(C)N(C(=O)NC)C
• Title of publication: Stereospecific Intramolecular Arylation of 2- and 3-Pyridyl Substituted Alkylamines via Configurationally Stable α-Pyridyl Organolithiums.
• Authors of publication: Maury, Julien; Zawodny, Wojciech; Clayden, Jonathan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 472 - 475
• a: 8.5445 ± 0.0001 Å
• b: 9.1514 ± 0.0002 Å
• c: 19.7296 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1542.74 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0261
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No