Information card for entry 4023842

Structure parameters

• Formula: C68 H60 N2 O6
• Calculated formula: C68 H60 N2 O6
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@H]2CCC1)CCC3.c1(ccc2c(cccc2)c1c1c(O)ccc2ccccc12)O.c1ccccc1.c1ccccc1.c1(ccc2ccccc2c1c1c(O)ccc2ccccc12)O.c1ccccc1
• Title of publication: Heterocomplexation of a Chiral Dipeptide and Quantitative Enantiomeric Enrichment of Nonracemic 1,1'-Bi-2-naphthol
• Authors of publication: Zixing Shan; Ying Xiong; Jing Yi; Xiaoyun Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9158 - 9160
• a: 11.016 ± 0.002 Å
• b: 11.313 ± 0.002 Å
• c: 11.875 ± 0.002 Å
• α: 68.72 ± 0.03°
• β: 79.94 ± 0.03°
• γ: 79.9 ± 0.03°
• Cell volume: 1347.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No