Information card for entry 7117687

Structure parameters

• Chemical name: ABB_AL_125
• Formula: C43 H51 B Cl2 F4 N2 O
• Calculated formula: C43 H51 B Cl2 F4 N2 O
• SMILES: ClCCl.[B](F)(F)(F)[F-].O=C(C[C@@H](c1n(cc[n+]1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1
• Title of publication: Reaction of N-heterocyclic carbenes with chalcones leading to the synthesis of deoxy-Breslow intermediates in their oxidized form
• Authors of publication: Anup Bhunia; Shridhar Thorat; Rajesh G. Gonnade; Akkattu T. Biju
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13690
• a: 12.1048 ± 0.0002 Å
• b: 16.0393 ± 0.0003 Å
• c: 21.3761 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4150.22 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No