Information card for entry 7156278

Structure parameters

• Common name: compound 7
• Chemical name: 3,7a-Diphenyl-5,6-dihydro[1,3]oxazolo[3,2-d][1,2,4]oxadiazole
• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• Title of publication: Valdecoxib vs. borazavaldecoxib: isoxazole BN/CC isosterism as a case study in designing and stabilizing boron heterocycles.
• Authors of publication: Boghi, Michele; Hall, Dennis G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 4849 - 4856
• a: 8.9 ± 0.0002 Å
• b: 9.5626 ± 0.0003 Å
• c: 15.9864 ± 0.0005 Å
• α: 90°
• β: 98.4476 ± 0.001°
• γ: 90°
• Cell volume: 1345.8 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No