Information card for entry 1549559

Structure parameters

• Formula: C10 H8 I3 In O2
• Calculated formula: C10 H8 I3 In O2
• SMILES: I[In](I)(I)c1c2c(c(OC)[o+]c1)cccc2
• 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: 7.2953 ± 0.0003 Å
• b: 10.6797 ± 0.0009 Å
• c: 10.9105 ± 0.0008 Å
• α: 71.041 ± 0.007°
• β: 73.634 ± 0.006°
• γ: 78.807 ± 0.006°
• Cell volume: 766.42 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No