Information card for entry 4032508

Structure parameters

• Formula: C17 H18 N4 S
• Calculated formula: C17 H18 N4 S
• SMILES: s1nc(Nc2ccccc2)nc1Nc1c(cc(cc1C)C)C
• Title of publication: Synthesis of 5-Amino and 3,5-Diamino Substituted 1,2,4-Thiadiazoles by I2-Mediated Oxidative N-S Bond Formation.
• Authors of publication: Wang, Bingnan; Meng, Yinggao; Zhou, Yiming; Ren, Linning; Wu, Jie; Yu, Wenquan; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 9.4847 ± 0.0019 Å
• b: 13.027 ± 0.003 Å
• c: 13.207 ± 0.003 Å
• α: 89.49 ± 0.03°
• β: 88.15 ± 0.03°
• γ: 84.53 ± 0.03°
• Cell volume: 1623.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0703
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No