Information card for entry 7132701

Structure parameters

• Formula: C13 H16 Cl N O3
• Calculated formula: C13 H16 Cl N O3
• SMILES: Clc1ccc(C(=O)NC(C(=O)O)CC(C)C)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: 8.5014 ± 0.0004 Å
• b: 16.7568 ± 0.0008 Å
• c: 10.0698 ± 0.0005 Å
• α: 90°
• β: 105.68 ± 0.003°
• γ: 90°
• Cell volume: 1381.12 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• 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