Information card for entry 7062712

Structure parameters

• Formula: C21 H25 Cl O2
• Calculated formula: C21 H25 Cl O2
• SMILES: Clc1ccc(C(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1
• Title of publication: A single-pot synthesis of 4-hydroxybenzophenones via acid-catalyzed alkoxylation of p-quinone methides followed by DDQ-assisted oxo-demethoxylation
• Authors of publication: Mahey, Jasbir Kaur; Pawara, Chunilal B.; Kamble, Sumit B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 18419 - 18429
• a: 6.0699 ± 0.0012 Å
• b: 16.684 ± 0.003 Å
• c: 9.459 ± 0.002 Å
• α: 90°
• β: 101.436 ± 0.006°
• γ: 90°
• Cell volume: 938.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No