Information card for entry 1557289

Structure parameters

• Formula: C25 H22 N2 O3
• Calculated formula: C25 H21 N2 O3
• 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: 7.8691 ± 0.0009 Å
• b: 9.8641 ± 0.0008 Å
• c: 13.184 ± 0.0009 Å
• α: 87.285 ± 0.006°
• β: 85.531 ± 0.008°
• γ: 74.852 ± 0.009°
• Cell volume: 984.41 ± 0.16 ų
• Cell temperature: 225 ± 100 K
• Ambient diffraction temperature: 225 ± 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No