Information card for entry 4036814

Structure parameters

• Formula: C8 H7 N5 O2
• Calculated formula: C8 H7 N5 O2
• SMILES: N(=O)(=O)c1ccc(cc1)c1nnn(n1)C
• Title of publication: Preparation of 5-Aryl-2-Alkyltetrazoles with Aromatic Aldehydes, Alkylhydrazine, Di-tert-butyl Azodicarboxylate, and [Bis(trifluoroacetoxy)iodo]benzene.
• Authors of publication: Imai, Taro; Harigae, Ryo; Moriyama, Katsuhiko; Togo, Hideo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3975 - 3980
• a: 7.0745 ± 0.0002 Å
• b: 7.2465 ± 0.0002 Å
• c: 10.1757 ± 0.0003 Å
• α: 76.6471 ± 0.0012°
• β: 71.3133 ± 0.0014°
• γ: 68.9809 ± 0.0013°
• Cell volume: 457.29 ± 0.02 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No