Information card for entry 4033407

Structure parameters

• Common name: Ilie75
• Formula: C10 H9 I O
• Calculated formula: C10 H9 I O
• SMILES: O=C1CCCc2cc(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: 19.0529 ± 0.0009 Å
• b: 6.5875 ± 0.0003 Å
• c: 15.1398 ± 0.0008 Å
• α: 90°
• β: 103.068 ± 0.001°
• γ: 90°
• Cell volume: 1851 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No