Information card for entry 1555081

Structure parameters

• Formula: C17 H12 I N3 S
• Calculated formula: C17 H12 I N3 S
• SMILES: Ic1c2c3nc(SC)cc(n3nc2ccc1)c1ccccc1
• Title of publication: Oxidant-controlled divergent transformations of 3-aminoindazoles for the synthesis of pyrimido[1,2-b]-indazoles and aromatic nitrile-derived dithioacetals
• Authors of publication: Zhou, Yao; Lou, Yixian; Wang, Ya; Song, Qiuling
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3355
• a: 4.12 ± 0.0005 Å
• b: 14.2279 ± 0.0012 Å
• c: 26.763 ± 0.002 Å
• α: 90°
• β: 94.268 ± 0.008°
• γ: 90°
• Cell volume: 1564.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No