Information card for entry 7117685

Structure parameters

• Chemical name: ABB_AL_81
• Formula: C36 H34 N2 O2
• Calculated formula: C36 H34 N2 O2
• SMILES: O=C(C(=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)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: 15.3406 ± 0.0003 Å
• b: 16.1078 ± 0.0003 Å
• c: 22.8598 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5648.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No