Information card for entry 2220392

Structure parameters

• Chemical name: 3-(4-Pyridyl)-4,5-dihydro-1<i>H</i>-benzo[<i>g</i>]indazole
• Formula: C16 H13 N3
• Calculated formula: C16 H13 N3
• SMILES: [nH]1nc(c2ccncc2)c2c1c1c(cccc1)CC2
• Title of publication: 3-(4-Pyridyl)-4,5-dihydro-1<i>H</i>-benzo[<i>g</i>]indazole
• Authors of publication: Xiao, Xin; Zhang, Yun-Qiang; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2449
• a: 15.306 ± 0.002 Å
• b: 8.8368 ± 0.0013 Å
• c: 18.543 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes