Information card for entry 8105257

Structure parameters

• Formula: C17 H27 N3 O S2
• Calculated formula: C17 H27 N3 O S2
• SMILES: S(C(=S)NC)[C@H]1C[C@H]2N(C(=O)C1)C[C@H]1[C@@H]3N(CCC1)CCC[C@H]23
• Title of publication: The crystal structure of a matrine derivative, 13-(methylamine-1-yl) carbodithioate matrine, C17H27N3OS2
• Authors of publication: Hui-Qing, He; Fang-Yun, Dong; Han-Hui, Zhang; Jing-Min, Ye; Chun-Can, Tan; Xu-Hong, Jiang; Zi-Zhao, Zheng; Xiao-Jing, Lv; Xing-An, Cheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 685 - 687
• a: 8.8052 ± 0.0001 Å
• b: 10.886 ± 0.0001 Å
• c: 18.6705 ± 0.0002 Å
• α: 90°
• β: 99.273 ± 0.001°
• γ: 90°
• Cell volume: 1766.24 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No