Information card for entry 7154841

Structure parameters

• Formula: C33 H46 N9 O0.5
• Calculated formula: C33 H46 N9 O0.5
• 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
• Title of publication: Improved binding affinity and interesting selectivities of aminopyrimidine-bearing carbohydrate receptors in comparison with their aminopyridine analogues.
• Authors of publication: Lippe, Jan; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 11622 - 11632
• a: 12.5638 ± 0.0005 Å
• b: 13.9738 ± 0.0005 Å
• c: 18.3524 ± 0.0006 Å
• α: 87.76 ± 0.002°
• β: 87.387 ± 0.002°
• γ: 89.741 ± 0.002°
• Cell volume: 3216.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No