Information card for entry 7111541

Structure parameters

• Formula: C18 H19 N3 O2
• Calculated formula: C18 H19 N3 O2
• SMILES: C1(=O)C2(C(=C(C(N1c1ccc(cc1)OC)=N)C#N)C)CCCC2
• Title of publication: Efficient three-component one-pot synthesis of fully substituted pyridin-2(1H)-ones via tandem Knoevenagel condensation‒ring-opening of cyclopropane‒intramolecular cyclization
• Authors of publication: Liang, Fushun; Cheng, Xin; Liu, Jing; Liu, Qun
• Journal of publication: Chemical Communications
• Year of publication: 2009
• Journal issue: 24
• Pages of publication: 3636 - 3638
• a: 9.79 ± 0.002 Å
• b: 13.973 ± 0.003 Å
• c: 23.768 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3251.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No