Information card for entry 7159756

Structure parameters

• Formula: C28 H29 Br O10
• Calculated formula: C28 H29 Br O10
• SMILES: Brc1c(OC)c(OC)c(OC)c2C[C@@]34C=C(C(=O)C(=C4C[C@H]4C(=O)C(=C(OC)[C@]3(Cc12)C4=O)OC)OC)OC.Brc1c(OC)c(OC)c(OC)c2C[C@]34C=C(C(=O)C(=C4C[C@@H]4C(=O)C(=C(OC)[C@@]3(Cc12)C4=O)OC)OC)OC
• Title of publication: Brønsted acid- and Ni(II)-catalyzed C-H oxidation/rearrangement of cyclotriveratrylenes (CTVs) to cyclic and acyclic quinones as potential anti-cancer agents.
• Authors of publication: Darole, Ratanamala S.; Choudhary, Shailendra Singh; Sharma, Himanshu; Mali, Bhupendra P.; Gopu, Booblan; Vanka, Kumar; Senthilkumar, Beeran
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 1038 - 1046
• a: 8.6985 ± 0.0011 Å
• b: 9.1415 ± 0.001 Å
• c: 32.062 ± 0.004 Å
• α: 90°
• β: 94.221 ± 0.005°
• γ: 90°
• Cell volume: 2542.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No