Information card for entry 7159219

Structure parameters

• Formula: C19 H18 N2 O
• Calculated formula: C19 H18 N2 O
• SMILES: O=C1N(c2ccc(cc2)C)C(=C)C=C1Nc1ccc(cc1)C
• Title of publication: Access to thiionized-, selenolized-, and alkylated 5-alkylidene 3-pyrrolin-2-one derivatives <i>via</i> a regioselective oxidative annulation reaction.
• Authors of publication: Liu, Donghan; Song, Siyu; Chen, Longkun; Zhang, Mingshuai; Liu, Zhuoyuan; Lu, Xihang; Huang, Jiuzhong; Yu, Fuchao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2596 - 2602
• a: 11.578 ± 0.006 Å
• b: 10.373 ± 0.005 Å
• c: 13.434 ± 0.006 Å
• α: 90°
• β: 92.346 ± 0.009°
• γ: 90°
• Cell volume: 1612.1 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1652
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No