Information card for entry 4024545

Structure parameters

• Formula: C21 H19 F3 N2 O2
• Calculated formula: C21 H19 F3 N2 O2
• SMILES: N(=C(/OC(C)(C)C)C(F)(F)F)\c1oc(nc1c1ccccc1)c1ccccc1
• Title of publication: Development of a Diversity-Oriented Approach to Oxazole-5-amide Libraries
• Authors of publication: Mark J. Thompson; Harry Adams; Beining Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3856 - 3865
• a: 15.3989 ± 0.0013 Å
• b: 5.6954 ± 0.0005 Å
• c: 21.6927 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No