Information card for entry 7240736

Structure parameters

• Chemical name: 3-(2-hydroxy-5-methylbenzoyl)-5-methylbenzaldehyde
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: C(=O)(c1c(ccc(c1)C)O)c1cc(cc(c1)C=O)C
• Title of publication: Eco-friendly organocatalyst- and reagent-controlled selective construction of diverse and multifunctionalized 2-hydroxybenzophenone frameworks for potent UV-A/B filters by cascade benzannulation
• Authors of publication: Akhtar, Muhammad Saeed; Thombal, Raju S.; Inductivo Tamargo, Ramuel John; Yang, Won-Guen; Kim, Sung Hong; Lee, Yong Rok
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4523 - 4531
• a: 13.6722 ± 0.0004 Å
• b: 21.2561 ± 0.0006 Å
• c: 8.9159 ± 0.0002 Å
• α: 90°
• β: 95.877 ± 0.001°
• γ: 90°
• Cell volume: 2577.5 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No