Information card for entry 7114066

Structure parameters

• Chemical name: (1-isopropylmethyl-methylene-oxy-5-yl)(2-isopropylmethyl- methylene-oxo-4-yl)imidazol-2-ylidium trifluoromethylsufonate
• Formula: C14 H21 F3 N2 O5 S
• Calculated formula: C14 H21 F3 N2 O5 S
• SMILES: c1n2[C@H](COc2c2[n+]1[C@H](CO2)C(C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Oxazolines as chiral building blocks for imidazolium salts and N-heterocyclic carbene ligandsElectronic supplementary information (ESI) available: spectroscopic data for 10 and 12. See http://www.rsc.org/suppdata/cc/b2/b208045a/
• Authors of publication: Glorius, Frank; Altenhoff, Gereon; Goddard, Richard; Lehmann, Christian
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2704
• a: 9.6882 ± 0.0003 Å
• b: 11.0578 ± 0.0003 Å
• c: 16.38 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1754.79 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No