Information card for entry 7059764

Structure parameters

• Formula: C15 H10 Br N O5
• Calculated formula: C15 H10 Br N O5
• SMILES: Brc1c([C@H]2c3c(O[C@@H]2N(=O)=O)cc2OCOc2c3)cccc1.Brc1c([C@@H]2c3c(O[C@H]2N(=O)=O)cc2OCOc2c3)cccc1
• Title of publication: Mild and efficient synthesis of trans-3-aryl-2-nitro-2,3-dihydrobenzofurans on water
• Authors of publication: Feng, Juhua; Wang, Siyuan; Feng, Jinxiang; Li, Qiuju; Yue, Junping; Yue, Guizhou; Zou, Ping; Wang, Guangtu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 11937 - 11940
• a: 7.691 ± 0.0007 Å
• b: 13.9407 ± 0.0012 Å
• c: 13.4635 ± 0.0012 Å
• α: 90°
• β: 93.39 ± 0.003°
• γ: 90°
• Cell volume: 1441 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No