Information card for entry 2243944

Structure parameters

• Common name: (<i>R</i>)-Baclofen
• Chemical name: (<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid
• Formula: C10 H12 Cl N O2
• Calculated formula: C10 H12 Cl N O2
• SMILES: Clc1ccc([C@@H](CC(=O)[O-])C[NH3+])cc1
• Title of publication: (<i>R</i>)-Baclofen [(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid]
• Authors of publication: Belov, Feodor; Villinger, Alexander; von Langermann, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• Pages of publication: 33 - 35
• a: 6.8913 ± 0.0005 Å
• b: 7.6898 ± 0.0005 Å
• c: 19.7527 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1046.75 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes