Information card for entry 4032559

Structure parameters

• Formula: C19 H14 N4 O
• Calculated formula: C19 H14 N4 O
• SMILES: O1C(=Cc2nc3c(cc2C1N=N#N)cccc3)c1ccc(C)cc1
• Title of publication: Chemoselective Azidation of o-Alkynylaldehydes over [3 + 2] Cycloaddition and Subsequent Staudinger Reaction: Access to Benzonaphthyridines/Naphthyridines.
• Authors of publication: Kumar, Pradeep; Aggarwal, Trapti; Verma, Akhilesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6388 - 6397
• a: 15.3912 ± 0.0006 Å
• b: 5.576 ± 0.003 Å
• c: 18.214 Å
• α: 90 ± 0.012°
• β: 92.26°
• γ: 90°
• Cell volume: 1561.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2081
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No