Information card for entry 7160028

Structure parameters

• Formula: C17 H16 Br N O2
• Calculated formula: C17 H16 Br N O2
• Title of publication: Enantioselective synthesis of 4-aryl-3,4-dihydrocoumarins <i>via</i> N-heterocyclic carbene catalyzed β-arylation/cyclization of α-bromoenals.
• Authors of publication: Liang, Yu-Jing; Gao, Yuan-Yuan; Han, Hua-Bo; Li, Lu; Liu, Lantao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 25
• Pages of publication: 5101 - 5104
• a: 5.7063 ± 0.0004 Å
• b: 7.9223 ± 0.0004 Å
• c: 32.7085 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1478.65 ± 0.15 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No