Information card for entry 4028871

Structure parameters

• Formula: C22 H18 N4 O2
• Calculated formula: C22 H18 N4 O2
• SMILES: c1ccc(cc1)c1c(C#N)c(n(c(=O)n1)c1cccc2ccccc12)N.CO
• Title of publication: Atropisomerization in N-aryl-2(1H)-pyrimidin-(thi)ones: A Ring-Opening/Rotation/Ring-Closure Process in Place of a Classical Rotation around the Pivot Bond
• Authors of publication: Ennaji Najahi; Nicolas Vanthuyne; Françoise Nepveu; Marion Jean; Ibon Alkorta; José Elguero; Christian Roussel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12577 - 12584
• a: 11.1402 ± 0.0004 Å
• b: 19.9585 ± 0.0006 Å
• c: 8.477 ± 0.0003 Å
• α: 90°
• β: 105.839 ± 0.004°
• γ: 90°
• Cell volume: 1813.23 ± 0.11 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No