Information card for entry 4126307

Structure parameters

• Formula: C15 H13 Cl N2 O
• Calculated formula: C15 H13 Cl N2 O
• SMILES: ClC(=C\c1ccccc1)/CNC(=O)c1ncccc1
• Title of publication: Palladium(II)-Catalyzed Directed anti-Hydrochlorination of Unactivated Alkynes with HCl.
• Authors of publication: Derosa, Joseph; Cantu, Annabelle L.; Boulous, Mark N.; O'Duill, Miriam L; Turnbull, Joshua L.; Liu, Zhen; De La Torre, Daizy M.; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.195 ± 0.004 Å
• b: 28.087 ± 0.007 Å
• c: 10.834 ± 0.003 Å
• α: 90°
• β: 96.998 ± 0.007°
• γ: 90°
• Cell volume: 3985.3 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No