Information card for entry 7210605

Structure parameters

• Formula: C18 H20 F3 N O3
• Calculated formula: C18 H20 F3 N O3
• SMILES: FC(F)(F)[C@](OC)(C(=O)[O-])c1ccccc1.[NH3+][C@H](C)c1ccccc1
• Title of publication: Crystal structures of Mosher's salt and ester elucidated by X-ray crystallography
• Authors of publication: Ichikawa, Akio; Ono, Hiroshi; Mikata, Yuji
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8088
• a: 11.364 ± 0.005 Å
• b: 6.636 ± 0.003 Å
• c: 12.345 ± 0.005 Å
• α: 90°
• β: 106.424 ± 0.004°
• γ: 90°
• Cell volume: 893 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No