Information card for entry 2206870

Structure parameters

• Chemical name: {N-[(S)-1-Phenylethyl]carbamoyl}methylaminium chloride
• Formula: C10 H15 Cl N2 O
• Calculated formula: C10 H15 Cl N2 O
• SMILES: c1ccccc1[C@H](C)NC(=O)C[NH3+].[Cl-]
• Title of publication: {<i>N</i>-[(<i>S</i>)-1-Phenylethyl]carbamoyl}methylaminium chloride
• Authors of publication: Williamson, Craig; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3133 - o3135
• a: 4.6309 ± 0.0003 Å
• b: 5.8963 ± 0.0004 Å
• c: 39.939 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1090.54 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes