Information card for entry 7129936

Structure parameters

• Formula: C21 H20 N2 O3 S
• Calculated formula: C21 H20 N2 O3 S
• SMILES: S1(=O)(=O)[C@H]2[C@@H]3c4c(c(C)ccc4)CCN3N(C(=O)c3ccccc3)[C@H]2C=C1
• 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: 10.1467 ± 0.0005 Å
• b: 6.1824 ± 0.0002 Å
• c: 15.3256 ± 0.0006 Å
• α: 90°
• β: 106.402 ± 0.002°
• γ: 90°
• Cell volume: 922.26 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No