Information card for entry 4037568

Structure parameters

• Formula: C21 H22 N4 O
• Calculated formula: C21 H22 N4 O
• SMILES: O=C(Nc1c2NC(CCc2ccc1)C)Nc1c2nc(ccc2ccc1)C
• Title of publication: Outer-Sphere Control for Divergent Multicatalysis with Common Catalytic Moieties.
• Authors of publication: Shugrue, Christopher R.; Sculimbrene, Bianca R.; Jarvo, Elizabeth R.; Mercado, Brandon Q.; Miller, Scott J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1664 - 1672
• a: 7.3816 ± 0.0002 Å
• b: 18.2822 ± 0.0005 Å
• c: 25.5946 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3454.04 ± 0.17 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No