Information card for entry 4505831

Structure parameters

• Chemical name: (R)-2-(2,4,5-Trichloroanilino)propionic Acid
• Formula: C9 H8 Cl3 N O2
• Calculated formula: C9 H8 Cl3 N O2
• SMILES: Clc1c(N[C@@H](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: 6.6692 ± 0.0005 Å
• b: 7.7834 ± 0.0015 Å
• c: 21.5744 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1119.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No