Information card for entry 2213380

Structure parameters

• Chemical name: [(Isopropoxycarbonyl)phenylmethyl]ammonium chloride
• Formula: C11 H16 Cl N O2
• Calculated formula: C11 H16 Cl N O2
• SMILES: [Cl-].O=C(OC(C)C)C([NH3+])c1ccccc1
• Title of publication: [(Isopropoxycarbonyl)phenylmethyl]ammonium chloride
• Authors of publication: Liu, Xiao-Xia; Fang, Hua; Lin, kan; Liu, Yan; Zhao, Yu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2351 - o2352
• a: 5.5811 ± 0.0013 Å
• b: 12.746 ± 0.003 Å
• c: 16.886 ± 0.004 Å
• α: 90°
• β: 90.664 ± 0.004°
• γ: 90°
• Cell volume: 1201.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes