Information card for entry 4036878

Structure parameters

• Formula: C55.65 H69.95 N4 O29.25 S2.325
• Calculated formula: C55.65 H69.95 N4 O29.25 S2.325
• SMILES: C(=O)(Nc1c2c(cc(c1)C)C(=O)C=C(O2)C(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)Nc1cc(cc2c1OC(=CC2=O)C(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)C.S(=O)(C)C.S(=O)(C)C.O=S(C)C.O.O
• Title of publication: Exploring the Chiral Recognition of Carboxylates by C2-Symmetric Receptors Bearing Glucosamine Pendant Arms.
• Authors of publication: Lichosyt, Dawid; Wasiłek, Sylwia; Jurczak, Janusz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7342 - 7348
• a: 11.3435 ± 0.0003 Å
• b: 15.0588 ± 0.0005 Å
• c: 20.0689 ± 0.0006 Å
• α: 105.66 ± 0.001°
• β: 100.493 ± 0.001°
• γ: 99.598 ± 0.001°
• Cell volume: 3160.2 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No