Information card for entry 4033408

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: C(=O)(c1ccc2C(=O)CC[C@@H](O)c2c1)OC
• Title of publication: P450-Catalyzed Regio- and Stereoselective Oxidative Hydroxylation of 6-Iodotetralone: Preparative-Scale Synthesis of a Key Intermediate for Pd-Catalyzed Transformations.
• Authors of publication: Ilie, Adriana; Harms, Klaus; Reetz, Manfred T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 14
• Pages of publication: 7504 - 7508
• a: 6.807 ± 0.0006 Å
• b: 12.0906 ± 0.001 Å
• c: 13.8845 ± 0.0011 Å
• α: 67.8 ± 0.002°
• β: 83.447 ± 0.003°
• γ: 73.949 ± 0.003°
• Cell volume: 1016.69 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No