Information card for entry 4034805

Structure parameters

• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: C1(=O)N(c2ccccc2)C(C(=C)N1c1ccccc1)=C
• Title of publication: Synthesis of exo-Imidazolidin-2-one Dienes, Their Isomerization, and Selectivity in Diels-Alder Cycloadditions.
• Authors of publication: Espinoza-Hicks, Carlos; Montoya, Pablo; Bautista, Rafael; Jiménez-Vázquez, Hugo A; Rodríguez-Valdez, Luz M; Camacho-Dávila, Alejandro A; Cossío, Fernando P; Delgado, Francisco; Tamariz, Joaquín
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5347 - 5364
• a: 23.7477 ± 0.0013 Å
• b: 7.4516 ± 0.0003 Å
• c: 7.8082 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1381.73 ± 0.12 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No