Information card for entry 1501886

Structure parameters

• Formula: C29 H22 N4 O5 S2
• Calculated formula: C29 H22 N4 O5 S2
• SMILES: O1c2cc(nc(n2)SC)Oc2cc(cc(c2)C)Oc2cc(nc(n2)SC)Oc2cc(ccc2)Oc2cc1ccc2
• 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: 8.108 ± 0.0001 Å
• b: 11.4326 ± 0.0002 Å
• c: 14.8333 ± 0.0003 Å
• α: 101.495 ± 0.001°
• β: 92.42 ± 0.001°
• γ: 94.486 ± 0.001°
• Cell volume: 1340.92 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No