Information card for entry 4033969

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: O[C@H]1[C@@H](c2ccc(N(=O)=O)cc2)C=Cc2c1cccc2.O[C@@H]1[C@H](c2ccc(N(=O)=O)cc2)C=Cc2c1cccc2
• Title of publication: Palladium-Catalyzed <i>syn</i>-Stereocontrolled Ring Opening of Oxabicyclic Alkenes with Arylsulfonyl Hydrazides.
• Authors of publication: Chen, Donghan; Yao, Yongqi; Yang, Wen; Lin, Qifu; Li, Huanyong; Wang, Lin; Chen, Shuqi; Tan, Yun; Yang, Dingqiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12481 - 12489
• a: 14.3246 ± 0.0003 Å
• b: 14.3246 ± 0.0003 Å
• c: 13.4826 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2766.55 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0415
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No