Information card for entry 1552766

Structure parameters

• Formula: C28 H22 N3 P
• Calculated formula: C28 H22 N3 P
• SMILES: P(c1cccc2c1cccc2)(C#Cc1ccccc1)c1nnn(c1)Cc1ccc(cc1)C
• Title of publication: Enantioselective synthesis of <i>P</i>-chiral tertiary phosphine oxides with an ethynyl group <i>via</i> Cu(i)-catalyzed azide-alkyne cycloaddition.
• Authors of publication: Zhu, Ren-Yi; Chen, Long; Hu, Xiao-Si; Zhou, Feng; Zhou, Jian
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 97 - 106
• a: 34.841 ± 0.003 Å
• b: 34.841 ± 0.003 Å
• c: 5.566 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5851.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No