Information card for entry 7158980

Structure parameters

• Formula: C12 H13 F3 N2 O5
• Calculated formula: C12 H13 F3 N2 O5
• SMILES: OC(=O)[C@@H]([NH3+])CNc1c(=O)ccccc1.[O-]C(=O)C(F)(F)F
• Title of publication: New Amino acid, Hybrid Peptides and BODIPY Analogs: Synthesis and Evaluation of 2-Aminotroponyl-L-Alanine (ATA) Derivatives
• Authors of publication: Sharma, Nagendra K.; Gupta, Manish Kumar
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 4.9797 ± 0.0003 Å
• b: 6.2209 ± 0.0003 Å
• c: 11.7288 ± 0.0006 Å
• α: 76.575 ± 0.004°
• β: 80.995 ± 0.005°
• γ: 77.331 ± 0.004°
• Cell volume: 342.66 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0562
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0394
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No