Information card for entry 7131471

Structure parameters

• Formula: C24 H25 N2 O S
• Calculated formula: C24 H25 N2 O S
• SMILES: S=C1N[C@]2([C@]3(N(c4c(cc(cc4)C)C3(C)C)C)C1)C(=O)[C@H](c1c2cccc1)C.S=C1N[C@@]2([C@@]3(N(c4c(cc(cc4)C)C3(C)C)C)C1)C(=O)[C@@H](c1c2cccc1)C
• Title of publication: Fischer's base-triggered formal (3+2) cycloadditions with 3-isothiocyanato oxindoles as acceptor-donor synthons.
• Authors of publication: Liu, Xiong-Wei; Chen, Zi-Yue; Liu, Ren-Ming; Zhang, Wen-Hui; Pan, Bo-Wen; Zhou, Jian; Tian, You-Ping; Zhou, Ying; Liu, Xiong-Li
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4652 - 4655
• a: 7.4539 ± 0.0005 Å
• b: 9.848 ± 0.0006 Å
• c: 14.022 ± 0.0009 Å
• α: 78.299 ± 0.005°
• β: 84.219 ± 0.005°
• γ: 85.023 ± 0.005°
• Cell volume: 1000.46 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No