Information card for entry 4033807

Structure parameters

• Formula: C10 H18 N2 O2
• Calculated formula: C10 H18 N2 O2
• SMILES: O=C(NC1CCC(NC(=O)C)CC1)C
• Title of publication: Reductive Amination of Ketonic Compounds Catalyzed by Cp*Ir(III) Complexes Bearing a Picolinamidato Ligand.
• Authors of publication: Tanaka, Kouichi; Miki, Takashi; Murata, Kunihiko; Yamaguchi, Ayumi; Kayaki, Yoshihito; Kuwata, Shigeki; Ikariya, Takao; Watanabe, Masahito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10962 - 10977
• a: 9.4429 ± 0.0016 Å
• b: 9.4429 ± 0.0016 Å
• c: 24.644 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2197.5 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No