Information card for entry 1552767

Structure parameters

• Formula: C19 H17 N3 O P
• Calculated formula: C19 H18 N3 O P
• SMILES: [P@@](=O)(c1c(cccc1)C)(C#C)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: 9.0625 ± 0.0007 Å
• b: 10.9721 ± 0.0008 Å
• c: 18.2236 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0596
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No