Information card for entry 2225868

Structure parameters

• Chemical name: 17,18-Dibromo-8-methyl-4,12-ditosyl-3,4,5,6,7,8,9,10,11,12,13,14- dodecahydro-2<i>H</i>-benzo[b][1,4,7,11,15]dioxatriazacycloheptadecine
• Formula: C31 H39 Br2 N3 O6 S2
• Calculated formula: C31 H39 Br2 N3 O6 S2
• SMILES: CN1CCCN(CCOc2c(OCCN(CCC1)S(=O)(=O)c1ccc(cc1)C)cc(c(c2)Br)Br)S(=O)(=O)c1ccc(cc1)C
• Title of publication: 17,18-Dibromo-8-methyl-4,12-ditosyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-2<i>H</i>-benzo[<i>b</i>][1,4,7,11,15]dioxatriazacycloheptadecine
• Authors of publication: Keleşoğlu, Zeynep; Çelenk Kaya, Elif; Kantekin, Halit; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1082
• a: 18.752 ± 0.0009 Å
• b: 10.6864 ± 0.0004 Å
• c: 19.9527 ± 0.0009 Å
• α: 90°
• β: 121.416 ± 0.003°
• γ: 90°
• Cell volume: 3412.2 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.102
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes