Information card for entry 7154121

Structure parameters

• Formula: C44 H30 N2 O4
• Calculated formula: C44 H30 N2 O4
• SMILES: c1cc(c2c(c3c4C(=N\OC)\c5c(c6c(c(c7ccccc7)oc6cc5)c5ccccc5)/C(=N/OC)c4ccc3o2)c2ccccc2)ccc1
• 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: 25.919 ± 0.003 Å
• b: 11.2554 ± 0.0014 Å
• c: 11.6261 ± 0.0014 Å
• α: 90°
• β: 101.271 ± 0.002°
• γ: 90°
• Cell volume: 3326.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No