Information card for entry 4023368

Structure parameters

• Formula: C26 H30 B F4 N3 O2
• Calculated formula: C26 H30 B F4 N3 O2
• SMILES: O1N(c2c(C\1=N\c1o[n+](c3c1cccc3)C(C(=C)C)(C)C)cccc2)C(C(=C)C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of 1-Substituted Benzo[c]isoxazol-3(1H)-imines via Tandem Nitroso-Ene/Intramolecular Cyclizations of 2-Nitrosobenzonitrile
• Authors of publication: Jenna L. Jeffrey; Sean P. McClintock; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3288 - 3291
• a: 10.71 ± 0.002 Å
• b: 10.795 ± 0.002 Å
• c: 21.519 ± 0.005 Å
• α: 90°
• β: 93.7 ± 0.004°
• γ: 90°
• Cell volume: 2482.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1478
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No