Information card for entry 7151261

Structure parameters

• Common name: 05315
• Formula: C18 H16 N4 O2
• Calculated formula: C18 H16 N4 O2
• SMILES: O=C1OC[C@H](N1c1nnn(c1)Cc1ccccc1)c1ccccc1
• Title of publication: Tandem azidination- and hydroazidination-Huisgen [3 + 2] cycloadditions of ynamides. Synthesis of chiral amide-substituted triazoles.
• Authors of publication: Zhang, Xuejun; Hsung, Richard P.; You, Lingfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2679 - 2682
• a: 8.7353 ± 0.0007 Å
• b: 9.81 ± 0.0008 Å
• c: 18.0556 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No