Information card for entry 7152998

Structure parameters

• Formula: C22 H16 Br N O5
• Calculated formula: C22 H16 Br N O5
• SMILES: Brc1ccc(cc1)c1occ2c1[C@H]([C@H](OC(=O)C)C=C2)c1ccc(N(=O)=O)cc1.Brc1ccc(cc1)c1occ2c1[C@@H]([C@@H](OC(=O)C)C=C2)c1ccc(N(=O)=O)cc1
• Title of publication: Pd-catalyzed reaction of aryl halides and propargyl furylmethyl ethers: a novel pathway to functionalized dihydroisobenzofurans.
• Authors of publication: Chen, Lingzhu; Shen, Ruwei; Wu, Luling; Huang, Xian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 35
• Pages of publication: 5954 - 5962
• a: 18.9332 ± 0.0007 Å
• b: 7.6655 ± 0.0002 Å
• c: 27.1733 ± 0.0011 Å
• α: 90°
• β: 90.302 ± 0.003°
• γ: 90°
• Cell volume: 3943.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No