Information card for entry 7228541

Structure parameters

• Formula: C30 H32 N2 O4 S
• Calculated formula: C30 H32 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N1C[C@H]2[C@@]([C@H]1c1ccccc1)(C(=O)N(C2=O)CCCC)Cc1ccccc1.S(=O)(=O)(c1ccc(C)cc1)N1C[C@@H]2[C@]([C@@H]1c1ccccc1)(C(=O)N(C2=O)CCCC)Cc1ccccc1
• Title of publication: A multicomponent bicyclization reaction of isocyanide, allenoate, imine and water to synthesize pyrrolidine-fused rings
• Authors of publication: Jiang, Hui; Tian, Yaming; Tian, Lumin; Li, Jian
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 51
• Pages of publication: 32300
• a: 8.337 ± 0.009 Å
• b: 26.49 ± 0.03 Å
• c: 12.243 ± 0.014 Å
• α: 90°
• β: 101.24 ± 0.014°
• γ: 90°
• Cell volume: 2652 ± 5 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: 0.1318
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No