Information card for entry 7119392

Structure parameters

• Formula: C30 H28 N4 O4 S
• Calculated formula: C30 H28 N4 O4 S
• SMILES: S(=O)(=O)([C@@H]1[C@H]2N([C@]3(c4c(N(C3=O)C)cccc4)C1)CCCC\2=C1\c2c(N(C1=O)C)cccc2)c1ncccc1.S(=O)(=O)([C@H]1[C@@H]2N([C@@]3(c4c(N(C3=O)C)cccc4)C1)CCCC\2=C1\c2c(N(C1=O)C)cccc2)c1ncccc1
• Title of publication: Direct N-H/α,α,β,β-C(sp(3))-H functionalization of piperidine via an azomethine ylide route: synthesis of spirooxindoles bearing 3-substituted oxindoles.
• Authors of publication: Du, Yanlong; Yu, Aimin; Jia, Jiru; Zhang, Youquan; Meng, Xiangtai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1684 - 1687
• a: 14.539 ± 0.002 Å
• b: 10.3664 ± 0.0009 Å
• c: 17.82 ± 0.002 Å
• α: 90°
• β: 108.211 ± 0.015°
• γ: 90°
• Cell volume: 2551.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No