Information card for entry 1504252

Structure parameters

• Formula: C18 H9 N4
• Calculated formula: C18 H9 N4
• SMILES: c1(ccccc1c1cnc2c(c1)c(c1[c][c][c][c][c]1)n[nH]2)N
• Title of publication: An efficient one-step synthesis of heterobiaryl pyrazolo[3,4-b]pyridines via indole ring opening.
• Authors of publication: Lee, Sanghee; Park, Seung Bum
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5214 - 5217
• a: 28.707 ± 0.006 Å
• b: 6.806 ± 0.0014 Å
• c: 17.534 ± 0.004 Å
• α: 90°
• β: 119.49 ± 0.03°
• γ: 90°
• Cell volume: 2982 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.186
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No