Information card for entry 1557287

Structure parameters

• Formula: C25 H22 N2 O3
• Calculated formula: C25 H22 N2 O3
• SMILES: O1CC(=C(c2ccccc2)C(CC=C(c2ccccc2)C1)(C#N)C#N)C(=O)OCC
• Title of publication: Regiodivergent construction of medium-sized heterocycles from vinylethylene carbonates and allylidenemalononitriles
• Authors of publication: Zhang, Xiang; Li, Xiang; Li, Jun-Long; Wang, Qi-Wei; Zou, Wen-Lin; Liu, Yan-Qing; Jia, Zhi-Qiang; Peng, Fu; Han, Bo
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2888 - 2894
• a: 9.0919 ± 0.0005 Å
• b: 9.9836 ± 0.0005 Å
• c: 11.7719 ± 0.0005 Å
• α: 90°
• β: 95.822 ± 0.005°
• γ: 90°
• Cell volume: 1063.02 ± 0.09 ų
• Cell temperature: 296.6 ± 0.3 K
• Ambient diffraction temperature: 296.6 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No