Information card for entry 7156324

Structure parameters

• Formula: C17 H11 N O2
• Calculated formula: C17 H11 N O2
• Title of publication: Synthesis of 3-cyanomethylated coumarins by a visible-light-mediated direct cyanomethylation of aryl alkynoates.
• Authors of publication: Zhang, Wei; Yang, Chen; Pan, Yu-Liang; Li, Xin; Cheng, Jin-Pei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 32
• Pages of publication: 5788 - 5792
• a: 9.812 ± 0.002 Å
• b: 15.26 ± 0.003 Å
• c: 18.464 ± 0.004 Å
• α: 108.25 ± 0.03°
• β: 98.59 ± 0.03°
• γ: 92.69 ± 0.03°
• Cell volume: 2583.2 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.1223
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No