Information card for entry 7221814

Structure parameters

• Chemical name: Ethyl 5-(1-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)penta-2,4-diynoate
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: O(C(=O)C#CC#Cc1n(c2c(c1)CCCC2)C)CC
• Title of publication: Direct Synthesis of Butadiynyl-Substituted Pyrroles under Solvent- and Transition Metal-Free Conditions. The First Formal Inverse Sonogashira Coupling for 1-Halobutadiynes
• Authors of publication: Tomilin, Denis; Pigulski, Bartłomiej; Gulia, Nurbey; Arendt, Agata; Sobenina, Luybov; Mikhaleva, Al'bina; Szafert, Slawomir; Trofimov, Boris
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.685 ± 0.002 Å
• b: 9 ± 0.003 Å
• c: 11.089 ± 0.004 Å
• α: 106.45 ± 0.04°
• β: 104.02 ± 0.03°
• γ: 103.26 ± 0.03°
• Cell volume: 676.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No