Information card for entry 7060851

Structure parameters

• Formula: C39 H33 N3 O4
• Calculated formula: C39 H33 N3 O4
• SMILES: Cn1c2ccccc2c2c1C1(C(C(=C2c2ccc(C)cc2)C(=O)c2ccc(C)cc2)c2ccccc2)C(=O)N(C)C(=O)N(C)C1=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: 12.362 ± 0.004 Å
• b: 14.904 ± 0.004 Å
• c: 18.652 ± 0.005 Å
• α: 90°
• β: 108.489 ± 0.009°
• γ: 90°
• Cell volume: 3259.1 ± 1.6 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: 0.1228
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No