Information card for entry 1501889

Structure parameters

• Formula: C49 H32 N6 O7 S
• Calculated formula: C49 H32 N6 O7 S
• SMILES: S(c1nc2cc(n1)Oc1cc(Oc3cc(Oc4cccc(Oc5cccc(Oc6cc(Oc7cccc(O2)c7)nc(n6)c2ccccc2)c5)c4)nc(n3)c2ccccc2)ccc1)C
• Title of publication: Odd-numbered oxacalix[n]arenes (n = 5, 7): synthesis and solid-state structures.
• Authors of publication: Van Rossom, Wim; Robeyns, Koen; Ovaere, Magriet; Van Meervelt, Luc; Dehaen, Wim; Maes, Wouter
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 126 - 129
• a: 15.0733 ± 0.0013 Å
• b: 19.7051 ± 0.0016 Å
• c: 14.1933 ± 0.0011 Å
• α: 90°
• β: 104.311 ± 0.003°
• γ: 90°
• Cell volume: 4084.9 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No