Information card for entry 1503330

Structure parameters

• Formula: C41 H44 B N2 O
• Calculated formula: C41 H44 B N2 O
• Title of publication: Friedel-Crafts acylation of pyrroles and indoles using 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) as a nucleophilic catalyst.
• Authors of publication: Taylor, James E.; Jones, Matthew D.; Williams, Jonathan M. J.; Bull, Steven D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 5740 - 5743
• a: 10.969 ± 0.004 Å
• b: 19.154 ± 0.003 Å
• c: 15.685 ± 0.002 Å
• α: 90°
• β: 104.199 ± 0.014°
• γ: 90°
• Cell volume: 3194.7 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1218
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No