Information card for entry 1549561

Structure parameters

• Formula: C9 H4 I N O4
• Calculated formula: C9 H4 I N O4
• SMILES: Ic1c2c(c(=O)oc1)cc(N(=O)=O)cc2
• 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: 8.749 ± 0.0006 Å
• b: 9.0176 ± 0.0006 Å
• c: 12.167 ± 0.0008 Å
• α: 92.712 ± 0.0016°
• β: 100.266 ± 0.0015°
• γ: 92.8365 ± 0.0016°
• Cell volume: 941.85 ± 0.11 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: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No