Information card for entry 4028183

Structure parameters

• Formula: C16 H15 I O2
• Calculated formula: C16 H15 I O2
• SMILES: [I]1(c2c(C(O1)=O)cccc2)c1c(C)cc(cc1C)C
• 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: 11.6678 ± 0.0014 Å
• b: 11.6678 ± 0.0014 Å
• c: 9.4235 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1111 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9816
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No