Information card for entry 7125934

Structure parameters

• Formula: C21 H15 N O5
• Calculated formula: C21 H15 N O5
• Title of publication: Iridium(i)-catalyzed hydration/esterification of 2-alkynylphenols and carboxylic acids.
• Authors of publication: Zeng, Linwei; Chen, Renjie; Zhang, Chen; Xie, Hujun; Cui, Sunliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 20
• Pages of publication: 3093 - 3096
• a: 11.02 ± 0.002 Å
• b: 11.052 ± 0.002 Å
• c: 16.364 ± 0.003 Å
• α: 106.83 ± 0.016°
• β: 104.08 ± 0.016°
• γ: 100.237 ± 0.015°
• Cell volume: 1783 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No