Information card for entry 1504520

Structure parameters

• Formula: C43 H37 Cl9 N4 O10
• Calculated formula: C42.999 H36.999 Cl8.997 N4 O10
• SMILES: O1c2cc(cc(c2)Oc2nc3nc(c2)Oc2cc(cc(c2)Oc2nc(nc1c2)Oc1ccccc1OCCOCCOCCOc1ccccc1O3)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Efficient post-macrocyclization functionalizations of oxacalix[2]arene[2]pyrimidines.
• Authors of publication: Van Rossom, Wim; Maes, Wouter; Kishore, Lingam; Ovaere, Margriet; Van Meervelt, Luc; Dehaen, Wim
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 585 - 588
• a: 14.6155 ± 0.0012 Å
• b: 22.549 ± 0.002 Å
• c: 14.7003 ± 0.0012 Å
• α: 90°
• β: 100.407 ± 0.004°
• γ: 90°
• Cell volume: 4765 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No