Information card for entry 1506296

Structure parameters

• Formula: C24 H16 N6 S
• Calculated formula: C24 H16 N6 S
• SMILES: S(c1nc(n2ccccc12)c1ncccc1)c1nc(n2ccccc12)c1ncccc1
• Title of publication: Synthesis of 2-azaindolizines by using an iodine-mediated oxidative desulfurization promoted cyclization of N-2-pyridylmethyl thioamides and an investigation of their photophysical properties.
• Authors of publication: Shibahara, Fumitoshi; Kitagawa, Asumi; Yamaguchi, Eiji; Murai, Toshiaki
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5621 - 5624
• a: 8.049 ± 0.004 Å
• b: 10.286 ± 0.006 Å
• c: 12.388 ± 0.007 Å
• α: 90.925 ± 0.007°
• β: 101.862 ± 0.007°
• γ: 98.595 ± 0.007°
• Cell volume: 991.3 ± 0.9 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.353
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No