Information card for entry 7132712

Structure parameters

• Formula: C33 H29 F3 N2 O6
• Calculated formula: C33 H29 F3 N2 O6
• SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1)c1ccccc1.FC(F)(F)c1ccc(C(=O)N[C@H](C(=O)O)Cc2ccccc2)cc1
• Title of publication: Dual space divergence in small molecule quasiracemates: benzoyl leucine and phenylalanine assemblies.
• Authors of publication: Koch, Katelyn N.; Teo, Aaron J.; Wheeler, Kraig A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 20
• Pages of publication: 2800 - 2803
• a: 12.9498 ± 0.0011 Å
• b: 9.6063 ± 0.0008 Å
• c: 13.1925 ± 0.0011 Å
• α: 90°
• β: 117.118 ± 0.003°
• γ: 90°
• Cell volume: 1460.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0273
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No