Information card for entry 1540624

Structure parameters

• Common name: o-(t-Bu isoxazole) MVK benzene
• Chemical name: (E)-4-(2-(3-(tert-butyl)isoxazol-5-yl)phenyl)but-3-en-2-one
• Formula: C17 H19 N O2
• Calculated formula: C17 H19 N O2
• SMILES: c1(cc(c2ccccc2/C=C/C(=O)C)on1)C(C)(C)C
• Title of publication: Auto-Tandem Palladium Catalysis: From Isoxazole to 2-Azafluorenone.
• Authors of publication: Das, Sajal; Hong, Dongsub; Chen, Zhiwei; She, Zhigang; Hersh, William H.; Subramaniam, Gopal; Chen, Yu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5578 - 5581
• a: 9.5944 ± 0.0018 Å
• b: 19.75 ± 0.004 Å
• c: 7.917 ± 0.0015 Å
• α: 90°
• β: 90.554 ± 0.002°
• γ: 90°
• Cell volume: 1500.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No