Information card for entry 4028182

Structure parameters

• Formula: C14 H11 I O2
• Calculated formula: C14 H11 I O2
• SMILES: [I]1(c2c(cccc2C)C(O1)=O)c1ccccc1
• Title of publication: Preparation and x-ray Structural Study of 1-Arylbenziodoxolones
• Authors of publication: Mekhman S. Yusubov; Roza Y. Yusubova; Victor N. Nemykin; Viktor V. Zhdankin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3767 - 3773
• a: 10.1587 ± 0.0004 Å
• b: 17.6882 ± 0.001 Å
• c: 20.1886 ± 0.0014 Å
• α: 90°
• β: 90.879 ± 0.006°
• γ: 90°
• Cell volume: 3627.2 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.044
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No