Information card for entry 2239255

Structure parameters

• Chemical name: Methyl 5-iodo-2-methoxybenzoate
• Formula: C9 H9 I O3
• Calculated formula: C9 H9 I O3
• SMILES: COC(=O)c1cc(I)ccc1OC
• Title of publication: Methyl 5-iodo-2-methoxybenzoate
• Authors of publication: Lundvall, Fredrik; Wragg, David Stephen; Dietzel, Pascal D. C.; Fjellvåg, Helmer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o462
• a: 4.3378 ± 0.0007 Å
• b: 7.069 ± 0.0011 Å
• c: 33.12 ± 0.005 Å
• α: 90°
• β: 92.727 ± 0.002°
• γ: 90°
• Cell volume: 1014.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes