Information card for entry 7119065

Structure parameters

• Formula: C22 H18 N2 O3 S
• Calculated formula: C22 H18 N2 O3 S
• SMILES: S(=O)(=O)(N(c1nc(oc1c1ccccc1)c1ccccc1)c1ccccc1)C
• Title of publication: Dioxazoles, a new mild nitrene transfer reagent in gold catalysis: highly efficient synthesis of functionalized oxazoles
• Authors of publication: Ming Chen; Ning Sun; Haoyi Chen; Yuanhong Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6324
• a: 9.4353 ± 0.0013 Å
• b: 17.316 ± 0.002 Å
• c: 11.6428 ± 0.0017 Å
• α: 90°
• β: 92.321 ± 0.003°
• γ: 90°
• Cell volume: 1900.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No