Information card for entry 4037848

Structure parameters

• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: O(C(=O)c1c(occ1)c1ccc(C#N)cc1)CC
• Title of publication: Transition-Metal-Free Approach to Polysubstituted Furans.
• Authors of publication: You, Changming; Zhang, Zhenming; Tu, Yongliang; Tang, Hong; Wang, Yuanfeng; Long, Da; Zhao, Junfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.9806 ± 0.001 Å
• b: 28.9942 ± 0.0017 Å
• c: 7.2032 ± 0.0007 Å
• α: 90°
• β: 106.024 ± 0.01°
• γ: 90°
• Cell volume: 2404.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0921
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No