Information card for entry 4028233

Structure parameters

• Formula: C25 H23 N O4 S
• Calculated formula: C25 H23 N O4 S
• SMILES: S(=O)(=O)(N(C(=O)COC)C(=C=Cc1ccccc1)c1ccccc1)c1ccc(C)cc1
• Title of publication: Base-Catalyzed Cyclization of N-Sulfonyl Propargylamides to Sulfonylmethyl-Substituted Oxazoles via Sulfonyl Migration
• Authors of publication: Xinzhang Yu; Xiaoyi Xin; Boshun Wan; Xingwei Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4895 - 4904
• a: 11.3247 ± 0.0007 Å
• b: 12.843 ± 0.0007 Å
• c: 15.8094 ± 0.0009 Å
• α: 90.059 ± 0.003°
• β: 90.014 ± 0.004°
• γ: 98.644 ± 0.003°
• Cell volume: 2273.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0994
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No