Information card for entry 7152323

Structure parameters

• Formula: C22 H18 N2 O
• Calculated formula: C22 H18 N2 O
• SMILES: n1(c2c(cccc2)cn1)C(c1ccccc1)CC(=O)c1ccccc1
• Title of publication: A convenient approach to β-heteroarylated (C-N bond) ketones from Cs(2)CO(3) promoted reaction between propargyl alcohols and nitrogen-heterocycles.
• Authors of publication: Bhanuchandra, M.; Kuram, Malleswara Rao; Sahoo, Akhila K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3538 - 3555
• a: 19.7487 ± 0.0016 Å
• b: 9.7599 ± 0.0008 Å
• c: 18.467 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1178
• 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