Information card for entry 2238090

Structure parameters

• Chemical name: Ammonium 2-(3,4-dimethylbenzoyl)benzoate dihydrate
• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: C(=O)(c1ccccc1C(=O)c1cc(c(cc1)C)C)[O-].[NH4+].O.O
• Title of publication: Ammonium 2-(3,4-dimethylbenzoyl)benzoate dihydrate
• Authors of publication: Zhang, Ming-Hui; Yuan, Yue-Lin; Kou, Jun-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o860
• a: 7.5039 ± 0.0015 Å
• b: 7.7458 ± 0.0015 Å
• c: 14.439 ± 0.003 Å
• α: 81.63 ± 0.03°
• β: 79.15 ± 0.03°
• γ: 78.67 ± 0.03°
• Cell volume: 803 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes