Information card for entry 4514835

Structure parameters

• Formula: C20 H30 Cl N3 O3 S
• Calculated formula: C20 H30 Cl N3 O3 S
• SMILES: [Cl-].S(=O)(=O)(N[C@@H]1CCCC[C@H]1[n+]1ccc(N(C)C)cc1)c1ccc(cc1)C.O.[Cl-].S(=O)(=O)(N[C@H]1CCCC[C@@H]1[n+]1ccc(N(C)C)cc1)c1ccc(cc1)C.O
• Title of publication: Amide/Iminium Zwitterionic Catalysts for (Trans)esterification: Application in Biodiesel Synthesis
• Authors of publication: Lam, Ying-Pong; Wang, Xinyan; Tan, Fei; Ng, Wing-Hin; Tse, Ying-Lung Steve; Yeung, Ying-Yeung
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8083
• a: 15.2153 ± 0.0013 Å
• b: 14.9228 ± 0.0013 Å
• c: 18.7632 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4260.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.042
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No