Information card for entry 8102133

Structure parameters

• Chemical name: 4-(N,N-dimethyl)aminodithiocarbamoyloxymatrine
• Formula: C18 H29 N3 O S2
• Calculated formula: C18 H29 N3 O S2
• SMILES: S=C(S[C@@H]1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)N(C)C
• Title of publication: Crystal structure of 4-(N,N-dimethyl)aminodithiocarbamoyloxymatrine, C~18~H~29~N~3~OS~2~
• Authors of publication: Wang, Wei; Duan, Zhen-Hua; Zhang, Jing-Tao; Li, Bao-Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 239 - 240
• a: 6.6095 ± 0.0005 Å
• b: 13.1672 ± 0.0009 Å
• c: 21.4674 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1868.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No