Information card for entry 1545778

Structure parameters

• Formula: C14 H12 O2 Se
• Calculated formula: C14 H12 O2 Se
• SMILES: c1ccccc1[Se]c1c(c(ccc1)C)C(=O)O
• Title of publication: Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones.
• Authors of publication: Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2430 - 2433
• a: 7.4743 ± 0.0006 Å
• b: 17.3909 ± 0.0014 Å
• c: 10.0665 ± 0.0006 Å
• α: 90°
• β: 107.933 ± 0.003°
• γ: 90°
• Cell volume: 1244.92 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0891
• 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