Information card for entry 7221815

Structure parameters

• Chemical name: Methyl 5-(4,5,6,7-tetrahydro-1H-indol-2-yl)penta-2,4-diynoate
• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: [nH]1c(C#CC#CC(=O)OC)cc2CCCCc12
• 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: 7.887 ± 0.003 Å
• b: 8.176 ± 0.003 Å
• c: 9.93 ± 0.003 Å
• α: 77.25 ± 0.03°
• β: 79.07 ± 0.03°
• γ: 77.04 ± 0.03°
• Cell volume: 602 ± 0.4 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: 0.0656
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No