Information card for entry 2100226

Structure parameters

• Chemical name: 5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6,6-dioxide
• Formula: C20 H24 O8 S
• Calculated formula: C20 H24 O8 S
• SMILES: c1(c(c(cc2CS(=O)(=O)Cc3cc(c(c(c3c12)OC)OC)OC)OC)OC)OC
• Title of publication: Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography
• Authors of publication: Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: 335 - 345
• a: 8.7886 ± 0.0002 Å
• b: 15.3454 ± 0.0003 Å
• c: 15.4972 ± 0.0004 Å
• α: 90°
• β: 106.277°
• γ: 90°
• Cell volume: 2006.25 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No