Information card for entry 2016404

Structure parameters

• Common name: S enantiomer
• Chemical name: (S)-5-benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride monohydrate
• Formula: C13 H21 Cl N2 O2
• Calculated formula: C13 H21 Cl N2 O2
• SMILES: O.[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: 9.6425 ± 0.0014 Å
• b: 7.0517 ± 0.001 Å
• c: 11.0895 ± 0.0016 Å
• α: 90°
• β: 105.796 ± 0.002°
• γ: 90°
• Cell volume: 725.57 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.7977 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No