Information card for entry 7159755

Structure parameters

• Formula: C5 H5 O2
• Calculated formula: C5 H5 O2
• 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: 6.3968 ± 0.0005 Å
• b: 15.9612 ± 0.0014 Å
• c: 4.3338 ± 0.0004 Å
• α: 90°
• β: 100.453 ± 0.003°
• γ: 90°
• Cell volume: 435.14 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No