Information card for entry 7060850

Structure parameters

• Formula: C25 H20 N2 O3
• Calculated formula: C25 H20 N2 O3
• SMILES: Cn1c2ccccc2c(c1)/C(=C/C(=O)c1ccc(C)cc1)c1ccc(cc1)N(=O)=O
• Title of publication: DDQ dehydrogenative Diels‒Alder reaction for the synthesis of functionalized spiro[carbazole-1,3′-indolines] and spiro[carbazole-1,5′-pyrimidines]
• Authors of publication: Zhan, Shao-Cong; Fang, Ren-Jie; Yang, Ren-Yin; Zhao, Ru-Fang; Wang, Yang; Sun, Jing; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 15423 - 15428
• a: 17.8914 ± 0.0019 Å
• b: 5.5286 ± 0.0006 Å
• c: 20.497 ± 0.002 Å
• α: 90°
• β: 92.686 ± 0.003°
• γ: 90°
• Cell volume: 2025.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1938
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No