Information card for entry 4132977

Structure parameters

• Chemical name: (Cy)(Me)N(C=O)N(H)(quinolin-8-yl)
• Formula: C17 H21 N3 O
• Calculated formula: C17 H21 N3 O
• SMILES: O=C(N(C)C1CCCCC1)Nc1cccc2c1nccc2
• Title of publication: Understanding Ni(II)-Mediated C(sp³)-H Activation: Tertiary Ureas as Model Substrates.
• Authors of publication: Beattie, D. Dawson; Grunwald, Anna C.; Perse, Thibaut; Schafer, Laurel L.; Love, Jennifer A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 39
• Pages of publication: 12602 - 12610
• a: 27.062 ± 0.002 Å
• b: 27.062 ± 0.002 Å
• c: 10.3516 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6565.4 ± 1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No