Information card for entry 4033727

Structure parameters

• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: c1(c(c2cc(ccc2c(=O)o1)C)c1ccccc1)C(C)(C)O
• Title of publication: Regioselective Synthesis of Isocoumarins via Iridium(III)-Catalyzed Oxidative Cyclization of Aromatic Acids with Propargyl Alcohols.
• Authors of publication: Sihag, Pinki; Jeganmohan, Masilamani
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2699 - 2712
• a: 8.9804 ± 0.0004 Å
• b: 9.2764 ± 0.0004 Å
• c: 10.1223 ± 0.0004 Å
• α: 75.653 ± 0.002°
• β: 85.6189 ± 0.0019°
• γ: 69.2243 ± 0.0018°
• Cell volume: 763.76 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0441
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No