Information card for entry 2016402

Structure parameters

• Chemical name: (S)-5-benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride
• Formula: C13 H19 Cl N2 O
• Calculated formula: C13 H19 Cl N2 O
• SMILES: [Cl-].c1ccccc1C[C@H]1C(=O)N(C)C(C)(C)[NH2+]1
• Title of publication: Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study
• Authors of publication: Burley, Jonathan C.; Gilmour, Ryan; Prior, Timothy J.; Day, Graeme M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o10 - o14
• a: 7.123 ± 0.001 Å
• b: 19.232 ± 0.003 Å
• c: 30.384 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4162.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1019
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No