Information card for entry 4038526

Structure parameters

• Formula: C16 H16 I N O3
• Calculated formula: C16 H16 I N O3
• 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: 8.2618 ± 0.0003 Å
• b: 43.8957 ± 0.0017 Å
• c: 4.20886 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1526.37 ± 0.1 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No