Information card for entry 7218695

Structure parameters

• Common name: 1,6-di(1H-indol-1-yl)hexa-2,4-diyne
• Chemical name: 1,6-di(1H-indol-1-yl)hexa-2,4-diyne
• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• SMILES: n1(c2c(cccc2)cc1)CC#CC#CCn1c2c(cccc2)cc1
• Title of publication: An eco-friendly synthesis of novel 3,5-disubstituted-1,2-isoxazoles in PEG-400, employing the Et3N-promoted hydroamination of symmetric and unsymmetric 1,3-diyne-indole derivatives
• Authors of publication: Bassaco, Mariana; Fortes, Margiani de Paula; Back, Davi Fernando; Kaufman, Teodoro; Silveira, Claudio da Cruz
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 14.3639 ± 0.0005 Å
• b: 11.0764 ± 0.0004 Å
• c: 10.205 ± 0.0004 Å
• α: 90°
• β: 98.722 ± 0.002°
• γ: 90°
• Cell volume: 1604.84 ± 0.1 ų
• Cell temperature: 189 ± 2 K
• Ambient diffraction temperature: 189 ± 2 K
• Number of distinct elements: 3
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No