Information card for entry 7157924

Structure parameters

• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: N1(C(=O)C2(C(=C(C#N)C1)C)CC2)c1c(C)cccc1
• Title of publication: Novel synthesis of fused spiro piperidone-cyclopropanes from cyclopropyl amides and electron-deficient alkenes.
• Authors of publication: Han, Xiao-Dan; Peng, Gao-Liang; Wang, Hui-Bin; Wu, Lei; Fu, Jian-Ping; Tang, Zhong-Sheng; Hu, Ju-Wu; Xiong, Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3191 - 3198
• a: 11.4303 ± 0.0007 Å
• b: 23.178 ± 0.0016 Å
• c: 10.3616 ± 0.0008 Å
• α: 90°
• β: 91.78 ± 0.006°
• γ: 90°
• Cell volume: 2743.8 ± 0.3 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: 0.0857
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No