Information card for entry 1553488

Structure parameters

• Formula: C20 H18 N6 O
• Calculated formula: C20 H18 N6 O
• Title of publication: A new method to access triazole-fused spiro-guanidines from the reaction of isothiocyanates tethered N-sulfonyl-1,2,3-triazoles and amines
• Authors of publication: Liu, Hou-Lu; Jiang, Yu; Hao, Jian; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1447
• a: 20.5231 ± 0.0017 Å
• b: 9.5667 ± 0.0008 Å
• c: 20.3255 ± 0.0018 Å
• α: 90°
• β: 115.091 ± 0.002°
• γ: 90°
• Cell volume: 3614.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No