Information card for entry 4028180

Structure parameters

• Formula: C14 H13 I O3
• Calculated formula: C14 H13 I O3
• SMILES: [I]1(c2ccc(cc2)C)c2c(cccc2)C(O1)=O.O
• 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: 8.2414 ± 0.0002 Å
• b: 9.3417 ± 0.0003 Å
• c: 9.8011 ± 0.0008 Å
• α: 94.71 ± 0.006°
• β: 114.659 ± 0.004°
• γ: 105.507 ± 0.005°
• Cell volume: 644.44 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for all reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0585
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No