Information card for entry 1555082

Structure parameters

• Formula: C9.5 H8.5 N0.5 O0.5 S
• Calculated formula: C9.5 H8.5 N0.5 O0.5 S
• 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: 10.1327 ± 0.001 Å
• b: 12.0719 ± 0.0014 Å
• c: 28.967 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3543.3 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8505
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No