Information card for entry 7125933

Structure parameters

• Formula: C21 H14 N2 O7
• Calculated formula: C21 H14 N2 O7
• 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: 6.914 ± 0.004 Å
• b: 10.6 ± 0.008 Å
• c: 13.029 ± 0.01 Å
• α: 99.77 ± 0.03°
• β: 96.31 ± 0.02°
• γ: 92.38 ± 0.04°
• Cell volume: 933.6 ± 1.1 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: 0.0761
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No