Information card for entry 4028536

Structure parameters

• Formula: C16 H14 N2 O6
• Calculated formula: C16 H14 N2 O6
• SMILES: O1c2c(c3c(cccc3O[C@H]([C@@H]1C)C)N(=O)=O)c(ccc2)N(=O)=O
• Title of publication: Enantiomeric Recognition of Amino Acid Salts by Macrocyclic Crown Ethers Derived from Enantiomerically Pure 1,8,9,16-Tetrahydroxytetraphenylenes
• Authors of publication: Chao Cheng; Zongwei Cai; Xiao-Shui Peng; Henry N. C. Wong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8562 - 8573
• a: 8.132 ± 0.003 Å
• b: 12.16 ± 0.005 Å
• c: 15.703 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1552.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No