Information card for entry 7221824

Structure parameters

• Chemical name: 2,6-Dimethylbenzo[1,2-d:5,4-d']bis(oxazole)
• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• Title of publication: One-pot synthesis of benzoxazoles via the metal-free ortho-C-H functionalization of phenols with nitroalkanes
• Authors of publication: Aksenov, Nicolai A.; Aksenov, Alexander V.; Nadein, Oleg N.; Aksenov, Dmitrii A.; Smirnov, Alexander N.; Rubin, Michael
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 3.8346 ± 0.0001 Å
• b: 8.0536 ± 0.0003 Å
• c: 13.7021 ± 0.0005 Å
• α: 90°
• β: 94.664 ± 0.003°
• γ: 90°
• Cell volume: 421.75 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No