Information card for entry 2200697

Structure parameters

• Chemical name: Methyl 4-(3,5-dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-iodo-5-methylbenzoate
• Formula: C18 H19 I O7
• Calculated formula: C17.999 H19 I0.999 O7
• SMILES: COc1cc(Oc2c(C)c(O)c(c(c2I)O)C(=O)OC)c(c(c1)OC)C
• Title of publication: Disorder in methyl 4-(3,5-dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-iodo-5-methylbenzoate
• Authors of publication: Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak; Nisakorn Saewon; Chatchanok Karalai; Chanita Ponglimanont; Kan Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1047 - o1049
• a: 8.8878 ± 0.0003 Å
• b: 10.6008 ± 0.0002 Å
• c: 11.2792 ± 0.0003 Å
• α: 62.253 ± 0.001°
• β: 87.872 ± 0.001°
• γ: 82.953 ± 0.001°
• Cell volume: 933.16 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes