Information card for entry 7134257

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• Title of publication: Palladium-catalyzed substrate-switchable C-H alkenylation and alkylation of benzoic acids using MBH alcohols.
• Authors of publication: Bhattacharyya, Hemanga; Saha, Sharajit; Verma, Kshitiz; Punniyamurthy, Tharmalingam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 21
• Pages of publication: 4200 - 4203
• a: 8.402 ± 0.003 Å
• b: 8.472 ± 0.003 Å
• c: 9.245 ± 0.004 Å
• α: 109.344 ± 0.011°
• β: 101.143 ± 0.011°
• γ: 100.258 ± 0.011°
• Cell volume: 588 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0734
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No