Information card for entry 7160098

Structure parameters

• Chemical name: 1-(2,6-diiodo-4-methylphenyl)-3-(2-methoxyphenoxy)propan-2-ol
• Formula: C17 H18 I2 O3
• Calculated formula: C17 H18 I2 O3
• 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: 10.6792 ± 0.0004 Å
• b: 29.0562 ± 0.0009 Å
• c: 5.62368 ± 0.00019 Å
• α: 90°
• β: 92.355 ± 0.002°
• γ: 90°
• Cell volume: 1743.54 ± 0.1 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: 0.0363
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No