Information card for entry 7154120

Structure parameters

• Formula: C22 H16 Br N O2
• Calculated formula: C22 H16 Br N O2
• SMILES: Brc1cc2oc(c(c2c(/C=N/OC)c1)c1ccccc1)c1ccccc1
• Title of publication: Rh(III)-catalyzed dual directing group assisted sterically hindered C-H bond activation: a unique route to meta and ortho substituted benzofurans.
• Authors of publication: Yeh, Chien-Hung; Chen, Wei-Chen; Gandeepan, Parthasarathy; Hong, Ya-Chun; Shih, Cheng-Hung; Cheng, Chien-Hong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9105 - 9108
• a: 17.3636 ± 0.0016 Å
• b: 10.3459 ± 0.0009 Å
• c: 9.9494 ± 0.001 Å
• α: 90°
• β: 92.111 ± 0.002°
• γ: 90°
• Cell volume: 1786.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No