Information card for entry 2211674

Structure parameters

• Chemical name: 2-(2,4-dichloro-5-fluorophenyl)-4-(2-hydroxyethyl)morpholin-4-ium chloride
• Formula: C12 H15 Cl3 F N O2
• Calculated formula: C12 H15 Cl3 F N O2
• SMILES: C1(C[NH+](CCO1)CCO)c1c(cc(c(c1)F)Cl)Cl.[Cl-]
• Title of publication: 2-(2,4-Dichloro-5-fluorophenyl)-4-(2-hydroxyethyl)morpholin-4-ium chloride
• Authors of publication: Gao Cao; Ai-Xi Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5377 - o5378
• a: 14.1063 ± 0.0008 Å
• b: 7.2927 ± 0.0004 Å
• c: 13.8748 ± 0.0008 Å
• α: 90°
• β: 98.834 ± 0.001°
• γ: 90°
• Cell volume: 1410.41 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.053
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes