Information card for entry 1546049

Structure parameters

• Chemical name: 4-chlorophenylalanine
• Formula: C9 H12 Cl N O3
• Calculated formula: C9 H12 Cl N O3
• SMILES: Clc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1.O
• Title of publication: FDHALO17: Halogen effects on the solid-state packing of phenylalanine derivatives and the resultant gelation properties
• Authors of publication: Ramalhete, Susana; Foster, Jamie S.; Green, Hayley R.; Nartowski, Karol P.; Heinrich, Margaux; Martin, Peter; Khimyak, Yaroslav Z.; Lloyd, Gareth O.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 13.5539 ± 0.0008 Å
• b: 5.4096 ± 0.0003 Å
• c: 15.0157 ± 0.0009 Å
• α: 90°
• β: 108.421 ± 0.006°
• γ: 90°
• Cell volume: 1044.56 ± 0.11 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No