Information card for entry 4505832

Structure parameters

• Chemical name: (±)-2-(2,4,5-Trichloroanilino)propionic Acid
• Formula: C9 H8 Cl3 N O2
• Calculated formula: C9 H8 Cl3 N O2
• SMILES: Clc1c(NC(C(=O)O)C)cc(Cl)c(Cl)c1
• Title of publication: Structural Studies of Enantiomers, Racemates, and Quasiracemates. 2-(2,4,5-Trichloroanilino)propanoic Acid and 2-(2,4,5-Trichlorophenoxy)propanoic Acid
• Authors of publication: Fomulu, Shella L.; Hendi, Mukta S.; Davis, Raymond E.; Wheeler, Kraig A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 637
• a: 7.3401 ± 0.0007 Å
• b: 7.3444 ± 0.0005 Å
• c: 10.9613 ± 0.0011 Å
• α: 98.251 ± 0.006°
• β: 104.866 ± 0.008°
• γ: 101.768 ± 0.007°
• Cell volume: 547.02 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No