Information card for entry 1513862

Structure parameters

• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: Cc1ccc(cc1)c1noc2c1cccc2
• Title of publication: Palladium-catalyzed benzo[d]isoxazole synthesis by C–H activation/[4 + 1] annulation
• Authors of publication: Duan, Pingping; Yang, Yunfang; Ben, Rong; Yan, Yiyong; Dai, Lu; Hong, Mei; Wu, Yun-Dong; Wang, Dongqi; Zhang, Xinhao; Zhao, Jing
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1574
• a: 25.1525 ± 0.0018 Å
• b: 11.425 ± 0.0004 Å
• c: 7.5575 ± 0.0003 Å
• α: 90°
• β: 94.475 ± 0.007°
• γ: 90°
• Cell volume: 2165.16 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No