Information card for entry 1550911

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O=C(OC)C(=C\C(O)(c1ccncc1)C)\c1ccccc1
• Title of publication: Hydroxy Group-Enabled Highly Regio- and Stereo-selective Hydrocarboxylation of Alkynes
• Authors of publication: Huang, Chaofan; Qian, Hui; Zhang, Wanli; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.0342 ± 0.0009 Å
• b: 14.3895 ± 0.0015 Å
• c: 14.5074 ± 0.0015 Å
• α: 90°
• β: 101.707 ± 0.003°
• γ: 90°
• Cell volume: 1846.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No