Information card for entry 4033406

Structure parameters

• Common name: Ilie109
• Formula: C10 H9 I O2
• Calculated formula: C10 H9 I O2
• SMILES: C1(=O)CC[C@@H](O)c2cc(I)ccc12
• 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: 4.9774 ± 0.0002 Å
• b: 12.0515 ± 0.0005 Å
• c: 15.8253 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 949.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0124
• Residual factor for significantly intense reflections: 0.0119
• Weighted residual factors for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections included in the refinement: 0.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No