Information card for entry 7244751

Structure parameters

• Formula: C23 H17 N O3
• Calculated formula: C23 H17 N O3
• SMILES: N12c3c([C@H]4Oc5cc6OCOc6cc5[C@@H](c5c(C1)cccc5)[C@@H]24)cccc3.N12c3c([C@@H]4Oc5cc6OCOc6cc5[C@H](c5c(C1)cccc5)[C@H]24)cccc3
• 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: 11.9483 ± 0.0006 Å
• b: 17.9325 ± 0.0013 Å
• c: 16.013 ± 0.0011 Å
• α: 90°
• β: 90.01 ± 0.006°
• γ: 90°
• Cell volume: 3431 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1454
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2612
• Weighted residual factors for all reflections included in the refinement: 0.3137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No