Information card for entry 1506295

Structure parameters

• Formula: C12 H9 N3
• Calculated formula: C12 H9 N3
• SMILES: n1cc2n(c1c1ncccc1)cccc2
• 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: 5.1126 ± 0.0006 Å
• b: 13.096 ± 0.002 Å
• c: 14.347 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 960.6 ± 0.2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No