Information card for entry 2016400

Structure parameters

• Chemical name: (S)-1-(methylaminocarbonyl)-3-phenylpropanaminium chloride
• Formula: C10 H15 Cl N2 O
• Calculated formula: C10 H15 Cl N2 O
• SMILES: [Cl-].c1ccccc1C[C@@H](C(=O)NC)[NH3+]
• 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: 4.9758 ± 0.0007 Å
• b: 8.6213 ± 0.0013 Å
• c: 25.521 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1094.8 ± 0.3 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: 0.0695
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes