Information card for entry 7108516

Structure parameters

• Formula: C22 H13 I O2
• Calculated formula: C22 H13 I O2
• SMILES: C1(=O)c2ccccc2C2(c3ccccc3C(=C2I)c2ccccc2)O1
• 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: 9.369 ± 0.002 Å
• b: 9.971 ± 0.002 Å
• c: 10.815 ± 0.004 Å
• α: 98.526 ± 0.003°
• β: 93.088 ± 0.003°
• γ: 117.892 ± 0.002°
• Cell volume: 874.3 ± 0.4 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: 0.0356
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No