Information card for entry 7129934

Structure parameters

• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: N12N(C(=O)c3ccccc3)[C@H]3C=CC(=O)[C@H]3[C@@H]1c1c(CC2)cccc1
• 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: 7.21864 ± 0.00013 Å
• b: 10.512 ± 0.0002 Å
• c: 22.0152 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.56 ± 0.05 ų
• Cell temperature: 293.2 ± 0.3 K
• Ambient diffraction temperature: 293.2 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No