Information card for entry 1553028

Structure parameters

• Formula: C33 H30 F3 N3 O5 S
• Calculated formula: C33 H30 F3 N3 O5 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O=C(Nc1ccc(OC)cc1)C1N(C(=[N+](C1)C(=C)c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Functionalized imidazoliniums from the three-component domino reaction of N-formylmethylcarboxamides with amines and isocyanides
• Authors of publication: Lei, Chuan-Hu; Zhao, Liang; Wang, De-Xian; Zhu, Jieping; Wang, Mei-Xiang
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 909
• a: 8.012 ± 0.002 Å
• b: 13.115 ± 0.004 Å
• c: 15.516 ± 0.005 Å
• α: 102.467 ± 0.003°
• β: 104.463 ± 0.004°
• γ: 98.556 ± 0.003°
• Cell volume: 1505.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No