Information card for entry 2236393

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-2-oxoethanaminium chloride
• Formula: C9 H12 Cl N O2
• Calculated formula: C9 H12 Cl N O2
• SMILES: O(C)c1ccc(cc1)C(=O)C[NH3+].[Cl-]
• Title of publication: 2-(4-Methoxyphenyl)-2-oxoethanaminium chloride
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Viveka, S.; Dinesha; Nagaraja, G. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2987
• a: 12.2822 ± 0.0008 Å
• b: 7.1605 ± 0.0004 Å
• c: 11.1226 ± 0.0007 Å
• α: 90°
• β: 92.435 ± 0.001°
• γ: 90°
• Cell volume: 977.31 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes