Information card for entry 4028232

Structure parameters

• Formula: C29 H23 N O3 S
• Calculated formula: C29 H23 N O3 S
• SMILES: S(=O)(=O)(C(c1oc(nc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• 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: 12.3447 ± 0.0015 Å
• b: 8.4511 ± 0.0011 Å
• c: 23.555 ± 0.003 Å
• α: 90°
• β: 103.932 ± 0.008°
• γ: 90°
• Cell volume: 2385.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No