Information card for entry 7129937

Structure parameters

• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: O=C1[C@@H]2[C@H]3N(N(C(=O)c4ccccc4)[C@@H]2C=C1)CCc1ccccc31
• Title of publication: Asymmetric inverse-electron-demand 1,3-dipolar cycloadditions of cyclopentadienones and thiophene-1,1-dioxide with C,N-cyclic azomethine imines
• Authors of publication: Chen, Chen; Yang, Xing-Xing; Zhao, Zhi; Han, Bo; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.2297 ± 0.0003 Å
• b: 9.0042 ± 0.0003 Å
• c: 22.3918 ± 0.0008 Å
• α: 90°
• β: 88.206 ± 0.002°
• γ: 90°
• Cell volume: 1658.46 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.0374
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No