Information card for entry 7117688

Structure parameters

• Chemical name: AL_116_R
• Formula: C43 H48 Cl0.5 N3.5 O2.5
• Calculated formula: C43 H48 Cl0.5 N3.5 O2.5
• 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: 13.2188 ± 0.0009 Å
• b: 16.6509 ± 0.001 Å
• c: 19.82 ± 0.0012 Å
• α: 68.92 ± 0.004°
• β: 86.793 ± 0.004°
• γ: 67.534 ± 0.004°
• Cell volume: 3744.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1537
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No