Information card for entry 7244750

Structure parameters

• Formula: C25 H20 N2 O
• Calculated formula: C25 H20 N2 O
• SMILES: N12c3c(cccc3)[C@@H]3Oc4c5cc[nH]c5ccc4[C@H](c4c(C1)cccc4)[C@]23C.N12c3c(cccc3)[C@H]3Oc4c5cc[nH]c5ccc4[C@@H](c4c(C1)cccc4)[C@@]23C
• Title of publication: Cascade dearomative [4 + 2] cycloaddition of indoles with in situ generated ortho-quinone methides: practical access to divergent indoline-fused polycycles
• Authors of publication: Dong, Pei-Zhen; Qiu, Bin; An, Xiao-De; Xiao, Jian
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 3772 - 3777
• a: 9.2685 ± 0.0008 Å
• b: 18.7779 ± 0.0014 Å
• c: 10.9806 ± 0.001 Å
• α: 90°
• β: 101.311 ± 0.009°
• γ: 90°
• Cell volume: 1874 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No