Information card for entry 1569258

Structure parameters

• Formula: C21 H20 F N3 O S
• Calculated formula: C21 H20 F N3 O S
• SMILES: S=C1N2c3c(cccc3)C([C@]2([C@@]2(N1)C(=O)N(c1c2cc(F)cc1)C)C)(C)C.S=C1N2c3c(cccc3)C([C@@]2([C@]2(N1)C(=O)N(c1c2cc(F)cc1)C)C)(C)C
• Title of publication: Trimethylindolenines as C–N synthons for the assembly of spiro[oxindole-thioxoimidazolidine-indoline] hybrids in formal [3+2] cycloadditions
• Authors of publication: Zhang, Wen-Hui; Chen, Zi-Yue; Liu, Ren-Ming; Liu, Xiong-Wei; Pan, Bo-Wen; Zhou, Jian; Zhou, Ying; Tian, You-Ping; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 26
• Pages of publication: 12296 - 12303
• a: 8.0518 ± 0.0002 Å
• b: 17.65 ± 0.0004 Å
• c: 26.8891 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3821.32 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No