Information card for entry 7160607

Structure parameters

• Formula: C26 H21 Br N2 O2
• Calculated formula: C26 H21 Br N2 O2
• Title of publication: Stereoselective synthesis of pyrano[2,3-<i>c</i>]pyrazolone derivatives <i>via</i> light-induced NHC catalyzed [4 + 2] annulations.
• Authors of publication: Miao, Siyan; Li, Xian; Chen, Yao; Yu, Chenxia; Wang, Jiaomei; Yao, Changsheng; Zhang, Kai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 27
• Pages of publication: 6644 - 6651
• a: 8.932 ± 0.004 Å
• b: 14.231 ± 0.007 Å
• c: 9.581 ± 0.005 Å
• α: 90°
• β: 116.044 ± 0.006°
• γ: 90°
• Cell volume: 1094.2 ± 0.9 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No