Information card for entry 4029934

Structure parameters

• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: COC(=O)c1ccc2c(c1)c1c(C#CCCC=CCCC#C1)n2C
• Title of publication: Electrophilic cyclization of aryldiacetylenes in the synthesis of functionalized enediynes fused to a heterocyclic core.
• Authors of publication: Danilkina, N. A.; Kulyashova, A. E.; Khlebnikov, A. F.; Bräse, S; Balova, I. A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9018 - 9045
• a: 16.6232 ± 0.0002 Å
• b: 8.487 ± 0.0001 Å
• c: 24.2138 ± 0.0002 Å
• α: 90°
• β: 109.581 ± 0.001°
• γ: 90°
• Cell volume: 3218.55 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0479
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No