Information card for entry 4038525

Structure parameters

• Formula: C13 H9 I3 O3
• Calculated formula: C13 H9 I3 O3
• SMILES: c1(=O)oc(c(c2ccccc12)I)C(=C(\COC)I)\I
• Title of publication: Intramolecular Nicholas Reactions in the Synthesis of Heteroenediynes fused to Indole, Triazole and Isocoumarin.
• Authors of publication: Danilkina, Natalia A.; D'yachenko, Alexander; Govdi, Anastasia I.; Khlebnikov, Alexander F.; Kornyakov, Ilya; Bräse, Stefan; Balova, Irina A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.694 ± 0.0006 Å
• b: 20.9333 ± 0.0014 Å
• c: 9.0103 ± 0.0008 Å
• α: 90°
• β: 106.693 ± 0.008°
• γ: 90°
• Cell volume: 1570.7 ± 0.2 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No