Information card for entry 7151484

Structure parameters

• Formula: C20 H20 N2 O5 S
• Calculated formula: C20 H20 N2 O5 S
• SMILES: N12[C@]3(S[C@@](C2=O)([C@@H]2C(=O)N(C)C(=O)[C@H]32)C(=O)OCC)C(c2ccccc12)(C)C.N12[C@@]3(S[C@](C2=O)([C@H]2C(=O)N(C)C(=O)[C@@H]32)C(=O)OCC)C(c2ccccc12)(C)C
• Title of publication: Dirhodium(ii) tetraacetate catalysed reactions of diazo thioamides: isolation and cycloaddition of anhydro-4-hydroxy-1,3-thiazolium hydroxides (thioisom�nchnones), an approach to analogues of dehydrogliotoxin
• Authors of publication: Moody, Christopher J.; Slawin, Alexandra M. Z.; Willows, David
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 15
• Pages of publication: 2716
• a: 14.396 ± 0.003 Å
• b: 8.9008 ± 0.0018 Å
• c: 15.043 ± 0.003 Å
• α: 90°
• β: 105.83 ± 0.03°
• γ: 90°
• Cell volume: 1854.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No