Information card for entry 7117684

Structure parameters

• Chemical name: ABB_65
• Formula: C42 H46 N2 O2
• Calculated formula: C42 H46 N2 O2
• SMILES: O=C(C(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)c1ccccc1)C(=O)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: 11.2948 ± 0.0007 Å
• b: 16.3779 ± 0.001 Å
• c: 19.5856 ± 0.0012 Å
• α: 90°
• β: 103.789 ± 0.003°
• γ: 90°
• Cell volume: 3518.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1104
• 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