Information card for entry 7159757

Structure parameters

• Formula: C28 H30 O10
• Calculated formula: C28 H30 O10
• SMILES: O=C1C(=O)C2C(=O)C(=C1OC)Cc1c(c(OC)c(OC)c(OC)c1)Cc1c(c(c(c(c1)OC)OC)OC)C2
• 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: 12.153 ± 0.002 Å
• b: 12.656 ± 0.002 Å
• c: 16.822 ± 0.003 Å
• α: 103.366 ± 0.006°
• β: 102.402 ± 0.006°
• γ: 90.075 ± 0.006°
• Cell volume: 2455 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No