Information card for entry 7160097

Structure parameters

• Chemical name: 1-(2,6-diiodo-4-methylphenyl)-3-methoxypropan-2-ol
• Formula: C11 H14 I2 O2
• Calculated formula: C11 H14 I2 O2
• Title of publication: Efficient and regioselective synthesis of <i>ortho</i>-diiodinated homobenzylic alcohol derivatives: <i>in silico</i> evaluation as potential anticancer IDO/TDO inhibitors.
• Authors of publication: Al-Zoubi, Raed M; Al-Jammal, Walid K; Shkoor, Mohanad; Bani-Yaseen, Abdulilah D; Khan, Abbas; Agouni, Abdelali; McDonald, Robert
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 7395 - 7410
• a: 19.9273 ± 0.0008 Å
• b: 8.4314 ± 0.0003 Å
• c: 33.0097 ± 0.0013 Å
• α: 90°
• β: 107.202 ± 0.0005°
• γ: 90°
• Cell volume: 5298 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No