Information card for entry 7213048

Structure parameters

• Formula: C27 H24 N2 O8 S
• Calculated formula: C27 H24 N2 O8 S
• SMILES: S(C(=C\C(=O)OC)/C(=O)OC)/C(=C(\n1nc(c(c1)C(=O)OC)C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: 1,2,3-Thiadiazol-3-ium-3-methanide (ylide) 1,3-dipoles: cycloaddition‒rearrangement sequences leading to substituted 1-(2-vinylthioethenyl)pyrazole systems: azolium 1,3-dipoles
• Authors of publication: Butler, Richard N.; Cloonan, Martin O.; McArdle, P.; Cunningham, D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1415
• a: 10.605 ± 0.002 Å
• b: 11.781 ± 0.002 Å
• c: 12.306 ± 0.003 Å
• α: 97.974 ± 0.015°
• β: 105.989 ± 0.016°
• γ: 111.055 ± 0.012°
• Cell volume: 1330 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No