Information card for entry 4109289

Structure parameters

• Formula: C30 H38 N6 O4
• Calculated formula: C30 H38 N6 O4
• SMILES: O=C(NCc1c(c(c(c(c1CC)CNC(=O)c1ccc[nH]1)CC)CNC(=O)c1[nH]ccc1)CC)c1[nH]ccc1.O
• Title of publication: Pyrrolic Tripodal Receptors Effectively Recognizing Monosaccharides. Affinity Assessment through a Generalized Binding Descriptor
• Authors of publication: Cristina Nativi; Martina Cacciarini; Oscar Francesconi; Alberto Vacca; Gloriano Moneti; Andrea Ienco; Stefano Roelens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4377 - 4385
• a: 11.123 ± 0.006 Å
• b: 11.647 ± 0.006 Å
• c: 13.344 ± 0.005 Å
• α: 104.53 ± 0.04°
• β: 112.03 ± 0.04°
• γ: 105.56 ± 0.05°
• Cell volume: 1419.1 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1995
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.3024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No