Information card for entry 7118054

Structure parameters

• Chemical name: HYC-Tetrazole
• Formula: C22 H15 I N4 O
• Calculated formula: C22 H15 I N4 O
• SMILES: I/C(=C(n1nnnc1c1ccccc1)\c1ccccc1)C(=O)c1ccccc1
• Title of publication: O-Transfer-facilitated cyclizations of propargylamides with TMSN3: selective synthesis of tetrazoles and dihydroimidazoles.
• Authors of publication: Hu, Yancheng; Yi, Ruxia; Yu, Xinzhang; Xin, Xiaoyi; Wang, Chunxiang; Wan, Boshun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 84
• Pages of publication: 15398 - 15401
• a: 22.3839 ± 0.0014 Å
• b: 36.433 ± 0.002 Å
• c: 10.0332 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8182.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No