Information card for entry 4505834

Structure parameters

• Chemical name: (S)-2-(2,4,5-Trichloroanilino)propionic Acid, (R)-2-(2,4,5-Trichlorophenoxy)propionic Acid
• Formula: C18 H15 Cl6 N O5
• Calculated formula: C18 H15 Cl6 N O5
• SMILES: Clc1c(O[C@@H](C(=O)O)C)cc(Cl)c(Cl)c1.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: 7.246 ± 0.002 Å
• b: 7.277 ± 0.002 Å
• c: 10.92 ± 0.003 Å
• α: 98.547 ± 0.015°
• β: 104.75 ± 0.02°
• γ: 101.442 ± 0.016°
• Cell volume: 533.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No