Information card for entry 7132423

Structure parameters

• Formula: C30 H25 Br2 N3 O4 S
• Calculated formula: C30 H25 Br2 N3 O4 S
• SMILES: Brc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)c2c4n(CCN(S(=O)(=O)c5ccc(cc5)C)C[C@@H]4C3)c3c2c(Br)ccc3)cc1.Brc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)c2c4n(CCN(S(=O)(=O)c5ccc(cc5)C)C[C@H]4C3)c3c2c(Br)ccc3)cc1
• Title of publication: Cascade hydroarylation/Diels-Alder cycloaddition of alkynylindoles with electron-deficient alkynes and alkenes.
• Authors of publication: Feng, Guang-Chao; Li, Jun-Chi; Huang, Xiang; Liu, Ji-Kai; Wu, Bin; Yang, Jin-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 328 - 331
• a: 20.8975 ± 0.0008 Å
• b: 9.037 ± 0.0002 Å
• c: 31.2449 ± 0.0014 Å
• α: 90°
• β: 108.922 ± 0.005°
• γ: 90°
• Cell volume: 5581.8 ± 0.4 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No