Information card for entry 1549558

Structure parameters

• Formula: C17 H20 I2 In N O6
• Calculated formula: C17 H20 I2 In N O6
• SMILES: I[In](I)([O]1CCCC1)([O]1CCCC1)c1c2ccc(N(=O)=O)cc2c(=O)oc1
• Title of publication: Selective oxymetalation of terminal alkynes <i>via</i> 6-<i>endo</i> cyclization: mechanistic investigation and application to the efficient synthesis of 4-substituted isocoumarins.
• Authors of publication: Kita, Yuji; Yata, Tetsuji; Nishimoto, Yoshihiro; Chiba, Kouji; Yasuda, Makoto
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 28
• Pages of publication: 6041 - 6052
• a: 8.5335 ± 0.0006 Å
• b: 8.9158 ± 0.0006 Å
• c: 15.6189 ± 0.001 Å
• α: 94.244 ± 0.002°
• β: 92.845 ± 0.002°
• γ: 113.418 ± 0.0019°
• Cell volume: 1083.39 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No