Information card for entry 7114279

Structure parameters

• Formula: C28 H30 N2 O4 S2
• Calculated formula: C28 H30 N2 O4 S2
• SMILES: C1(=O)c2snc(c2)C(c2ccc(C(C(=O)c3cc(ns3)C(c3ccc(C1(C)C)o3)(C)C)(C)C)o2)(C)C
• Title of publication: Direct conversion of macrocyclic furans into macrocyclic isothiazoles
• Authors of publication: Guillard, Jér̂ome; Meth-Cohn, Otto; Rees, Charles W.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 232
• a: 21.0015 ± 0.0015 Å
• b: 6.8083 ± 0.0005 Å
• c: 19.5208 ± 0.0013 Å
• α: 90°
• β: 101.895 ± 0.006°
• γ: 90°
• Cell volume: 2731.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.1109
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No