Information card for entry 4022405

Structure parameters

• Formula: C18 H18 F3 N O4
• Calculated formula: C18 H18 F3 N O4
• SMILES: O(C(=O)c1n(cc(c1)C(F)(F)F)C(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: Synthesis of cis-4-Trifluoromethyl- and cis-4-Difluoromethyl‒pyroglutamic Acids
• Authors of publication: Xiao-Long Qiu; Feng-Ling Qing
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 3614 - 3617
• a: 14.5472 ± 0.0015 Å
• b: 6.0792 ± 0.0006 Å
• c: 20.508 ± 0.002 Å
• α: 90°
• β: 92.548 ± 0.002°
• γ: 90°
• Cell volume: 1811.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1592
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.648
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No