Information card for entry 2222843

Structure parameters

• Chemical name: 11-(<i>p</i>-Tolylsulfonyl)-8,14,24-trioxa-11,22,23-\ triazatetracyclo[19.2.1.0^2,7^.0^15,20^]tetracosa-1(23),2,4,6,15,17,19,21-\ octaene
• Formula: C25 H23 N3 O5 S
• Calculated formula: C25 H23 N3 O5 S
• SMILES: S(=O)(=O)(N1CCOc2c(c3nnc(o3)c3c(OCC1)cccc3)cccc2)c1ccc(cc1)C
• Title of publication: 11-(<i>p</i>-Tolylsulfonyl)-8,14,24-trioxa-11,22,23-triazatetracyclo[19.2.1.0^2,7^.0^15,20^]tetracosa-1(23),2,4,6,15,17,19,21-octaene
• Authors of publication: Tian, Xia; Han, Jian-Rong; Zhen, Xiao-Li; Li, Zhen-Chao; Liu, Shou-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1792
• a: 13.0474 ± 0.0019 Å
• b: 9.6809 ± 0.0014 Å
• c: 18.261 ± 0.003 Å
• α: 90°
• β: 97.479 ± 0.003°
• γ: 90°
• Cell volume: 2286.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes