Information card for entry 7158375

Structure parameters

• Chemical name: N-((1R,4R)-4-(4-methoxyphenyl)-1'-methyl-2'-oxo-3-phenylspiro[cyclopentane-1,3'-indolin]-2-en-2-yl)-N,4-dimethylbenzenesulfonamide
• Formula: C34 H32 N2 O4 S
• Calculated formula: C34 H32 N2 O4 S
• SMILES: c1c2c(ccc1)[C@]1(C(=C(c3ccccc3)[C@@H](c3ccc(cc3)OC)C1)N(C)S(=O)(=O)c1ccc(cc1)C)C(=O)N2C.c1c2c(ccc1)[C@@]1(C(=C(c3ccccc3)[C@H](c3ccc(cc3)OC)C1)N(C)S(=O)(=O)c1ccc(cc1)C)C(=O)N2C
• Title of publication: Lewis acid-catalyzed [3 + 2] annulations of oxindole based spirocyclic donor-acceptor cyclopropanes with ynamides.
• Authors of publication: Zhang, Dongxin; Cheng, Qihang; Chen, Lvjia; Deng, Huiqing; Cai, Hu; Zhang, Qian-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 44
• Pages of publication: 9645 - 9648
• a: 9.7637 ± 0.0019 Å
• b: 28.138 ± 0.005 Å
• c: 10.943 ± 0.002 Å
• α: 90°
• β: 104.379 ± 0.003°
• γ: 90°
• Cell volume: 2912.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No