Information card for entry 4032328

Structure parameters

• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: O=C(OC)C#CC#CN1CCCC1
• Title of publication: Use of Stable Amine-Capped Polyynes in the Regioselective Synthesis of Push-Pull Thiophenes.
• Authors of publication: Pigulski, Bartłomiej; Męcik, Patrycja; Cichos, Jakub; Szafert, Sławomir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1487 - 1498
• a: 11.512 ± 0.004 Å
• b: 9.57 ± 0.003 Å
• c: 9.098 ± 0.003 Å
• α: 90°
• β: 112.68 ± 0.03°
• γ: 90°
• Cell volume: 924.8 ± 0.6 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 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: 0.1162
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No