Information card for entry 2206911

Structure parameters

• Chemical name: 2-(Methoxycarbonyl)anilinium chloride monohydrate
• Formula: C8 H12 Cl N O3
• Calculated formula: C8 H12 Cl N O3
• SMILES: c1(c(cccc1)[NH3+])C(=O)OC.[Cl-].O
• Title of publication: 2-(Methoxycarbonyl)anilinium chloride monohydrate
• Authors of publication: Ma, Ying-Ying; Yu, Yan; Wu, Yong-Fei; Xiao, Feng-Ping; Jin, Long-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3497 - o3499
• a: 7.4709 ± 0.0009 Å
• b: 11.6988 ± 0.0014 Å
• c: 12.3883 ± 0.0015 Å
• α: 96.299 ± 0.002°
• β: 101.097 ± 0.002°
• γ: 106.844 ± 0.002°
• Cell volume: 1001 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes