Information card for entry 2206527

Structure parameters

• Chemical name: (S)-(+)-2-(2-biphenyl-2-yl-1-methylethyl)-4,5-dihydro-1H-imidazolium hydrogen oxalate
• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: c1(c(cccc1)c1ccccc1)C[C@H](C)C1=[NH+]CCN1.OC(=O)C(=O)[O-]
• Title of publication: (<i>S</i>)-(+)-2-[2-(Biphenyl-2-yl)-1-methylethyl]-4,5-dihydro-1<i>H</i>-imidazolium hydrogen oxalate
• Authors of publication: Giannella, Mario; Gentili, Francesco; Bruni, Bruno; Messori, Luigi; Di Vaira, Massimo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2376 - o2378
• a: 9.4761 ± 0.0006 Å
• b: 10.0886 ± 0.0006 Å
• c: 10.5018 ± 0.0006 Å
• α: 90°
• β: 111.697 ± 0.006°
• γ: 90°
• Cell volume: 932.85 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes