Information card for entry 7243107

Structure parameters

• Formula: C43 H72 N9 O9.5
• Calculated formula: C43 H72 N9 O9.5
• SMILES: N(Cc1c(c(c(c(c1CC)CNc1nc(cc(n1)C)C)CC)CNc1nc(cc(n1)C)C)CC)c1nc(cc(n1)C)C.O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C.O.OC.OC.OC
• Title of publication: Binding modes of methyl α-d-glucopyranoside to an artificial receptor in crystalline complexes
• Authors of publication: Köhler, Linda; Hübler, Conrad; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 22221 - 22229
• a: 12.2116 ± 0.0014 Å
• b: 14.5632 ± 0.0016 Å
• c: 14.5319 ± 0.0017 Å
• α: 67.762 ± 0.009°
• β: 86.941 ± 0.009°
• γ: 84.111 ± 0.009°
• Cell volume: 2379.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No