Information card for entry 4038527

Structure parameters

• Formula: C14 H14 I N3 O2
• Calculated formula: C14 H14 I N3 O2
• 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: 7.2353 ± 0.0003 Å
• b: 9.1711 ± 0.0003 Å
• c: 12.0759 ± 0.0003 Å
• α: 97.581 ± 0.002°
• β: 106.756 ± 0.003°
• γ: 103.036 ± 0.003°
• Cell volume: 730.66 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No