Information card for entry 4518853

Structure parameters

• Formula: C16 H15 N
• Calculated formula: C16 H15 N
• Title of publication: Kinetic Resolution of α-Tertiary Propargylic Amines through Asymmetric Remote Aminations of Anilines
• Authors of publication: Pan, Yongkai; Wang, Donglei; Chen, Yunrong; Zhang, DeKun; Liu, Wei; Yang, Xiaoyu
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 8443 - 8448
• a: 9.9852 ± 0.0003 Å
• b: 9.9852 ± 0.0003 Å
• c: 12.768 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.02 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No