Information card for entry 2225028

Structure parameters

• Common name: Valyl benzyl ester chloride
• Chemical name: 1-benzyloxy-3-methyl-1-oxobutan-2-aminium chloride
• Formula: C12 H18 Cl N O2
• Calculated formula: C12 H18 Cl N O2
• SMILES: C(=O)(OCc1ccccc1)[C@@H]([NH3+])C(C)C.[Cl-]
• Title of publication: Valyl benzyl ester chloride
• Authors of publication: Dutkiewicz, Grzegorz; Siddaraju, B. P.; Yathirajan, H. S.; Mayekar, A. N.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o324
• a: 9.705 ± 0.001 Å
• b: 5.406 ± 0.001 Å
• c: 13.116 ± 0.002 Å
• α: 90°
• β: 96.58 ± 0.01°
• γ: 90°
• Cell volume: 683.6 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes