Information card for entry 7159607

Structure parameters

• Formula: C22 H15 N3 O2
• Calculated formula: C22 H15 N3 O2
• Title of publication: Synthesis of 3(2<i>H</i>)-furanone derivatives: <i>p</i>-TsOH/halotrimethylsilane promoted cycloketonization of <i>γ</i>-hydroxyl ynones.
• Authors of publication: Qiu, Yi-Feng; Cao, Jian-He; Wang, Shutao; Wang, Qiang; Li, Ming; Wang, Jun-Jiao; Quan, Zheng-Jun; Wang, Xi-Cun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 8744 - 8748
• a: 11.7255 ± 0.0002 Å
• b: 19.0167 ± 0.0004 Å
• c: 8.3652 ± 0.00018 Å
• α: 90°
• β: 105.134 ± 0.002°
• γ: 90°
• Cell volume: 1800.58 ± 0.06 ų
• Cell temperature: 295.77 ± 0.1 K
• Ambient diffraction temperature: 295.77 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No