Information card for entry 7108517

Structure parameters

• Formula: C12 H9 I O2
• Calculated formula: C12 H9 I O2
• SMILES: c1(c2ccccc2c(=O)oc1C(=C)C)I
• Title of publication: Facile synthesis of 2-iodo-spiro[indene-1,1'-isobenzofuran]-3'-ones via iodine-promoted cascade cyclization
• Authors of publication: Hai-Tao Zhu; Xue Dong; Li-Jing Wang; Mei-Jin Zhong; Xue-Yuan Liu; Yong-Min Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10748
• a: 7.714 ± 0.004 Å
• b: 18.219 ± 0.01 Å
• c: 8.198 ± 0.005 Å
• α: 90°
• β: 97.004 ± 0.005°
• γ: 90°
• Cell volume: 1143.6 ± 1.1 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No