Information card for entry 7244749

Structure parameters

• Formula: C27 H25 N O3
• Calculated formula: C27 H25 N O3
• SMILES: N1([C@H]2Oc3c(cc4OCOc4c3)[C@@H]3c4ccccc4C[C@]23c2c1cccc2)CCCC.N1([C@@H]2Oc3c(cc4OCOc4c3)[C@H]3c4ccccc4C[C@@]23c2c1cccc2)CCCC
• 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: 24.355 ± 0.002 Å
• b: 6.4076 ± 0.0007 Å
• c: 13.2555 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2068.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No