Information card for entry 2210696

Structure parameters

• Chemical name: 4-(Ethoxycarbonyl)anilinium chloride
• Formula: C9 H12 Cl N O2
• Calculated formula: C9 H12 Cl N O2
• SMILES: c1(ccc(cc1)[NH3+])C(=O)OCC.[Cl-]
• Title of publication: 4-(Ethoxycarbonyl)anilinium chloride
• Authors of publication: Wu, Bai-Cheng; Dai, Xu-Ya; Xiao, Feng-Ping; Jin, Long-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4327 - o4328
• a: 6.0426 ± 0.0018 Å
• b: 4.5978 ± 0.0014 Å
• c: 37.005 ± 0.011 Å
• α: 90°
• β: 91.82 ± 0.005°
• γ: 90°
• Cell volume: 1027.6 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes