Information card for entry 2100225

Structure parameters

• Chemical name: 5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]thiepine 6-oxide
• Formula: C20 H24 O7 S
• Calculated formula: C20 H24 O7 S
• SMILES: COc1c2c(cc(c1OC)OC)CS(=O)(=O)Cc1c2c(OC)c(c(c1)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: 8.8113 ± 0.0003 Å
• b: 12.2699 ± 0.0003 Å
• c: 17.564 ± 0.0006 Å
• α: 90°
• β: 103.988 ± 0.002°
• γ: 90°
• Cell volume: 1842.6 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No