Information card for entry 4032330

Structure parameters

• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: N(C#CC#CC#Cc1ccc(N(=O)=O)cc1)(C(C)C)C(C)C
• 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: 8.074 ± 0.002 Å
• b: 8.623 ± 0.002 Å
• c: 22.992 ± 0.006 Å
• α: 90°
• β: 99.38 ± 0.03°
• γ: 90°
• Cell volume: 1579.3 ± 0.7 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: 0.0736
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No