Information card for entry 2203476

Structure parameters

• Formula: C11 H18 Cl N O2
• Calculated formula: C11 H18 Cl N O2
• SMILES: [Cl-].[NH+](CCC(=O)c1ccccc1)(C)C.O
• Title of publication: Phase transition of 3-dimethylammonio-1-phenylpropan-1-one chloride monohydrate
• Authors of publication: Ton, Cuong; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o616 - o617
• a: 7.301 ± 0.0004 Å
• b: 11.0134 ± 0.0007 Å
• c: 29.823 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2398 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes