Information card for entry 7060852

Structure parameters

• Formula: C49 H37 Cl N2 O4
• Calculated formula: C49 H37 Cl N2 O4
• SMILES: Cn1c2ccccc2c2c1[C@]1(C(=O)N(Cc3ccccc3)c3c1cc(C)cc3)[C@H](C(=C2c1ccc(cc1)Cl)C(=O)c1ccc(cc1)OC)C(=O)c1ccccc1.Cn1c2ccccc2c2c1[C@@]1(C(=O)N(Cc3ccccc3)c3c1cc(C)cc3)[C@@H](C(=C2c1ccc(cc1)Cl)C(=O)c1ccc(cc1)OC)C(=O)c1ccccc1
• 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: 12.3059 ± 0.0011 Å
• b: 12.9944 ± 0.001 Å
• c: 13.5855 ± 0.0011 Å
• α: 99.021 ± 0.002°
• β: 99.217 ± 0.003°
• γ: 110.717 ± 0.003°
• Cell volume: 1951.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1978
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No