Information card for entry 7060849

Structure parameters

• Formula: C50 H39 F N2 O3
• Calculated formula: C50 H39 F N2 O3
• SMILES: c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)F)[C@@H](C(=O)c1ccc(C)cc1)C(=C(c1c3c(cccc3)n(C)c21)c1ccc(C)cc1)C(=O)c1ccc(C)cc1.c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)F)[C@H](C(=O)c1ccc(C)cc1)C(=C(c1c3c(cccc3)n(C)c21)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
• 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: 11.874 ± 0.003 Å
• b: 13.417 ± 0.003 Å
• c: 14.271 ± 0.003 Å
• α: 62.751 ± 0.006°
• β: 75.23 ± 0.007°
• γ: 82.876 ± 0.006°
• Cell volume: 1954.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No