Information card for entry 8106515

Structure parameters

• Formula: C27 H34 N4 O3 S2
• Calculated formula: C27 H34 N4 O3 S2
• Title of publication: Crystal structure of 2-(4-(2-butyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)piperazin-1-yl)-2-oxoethyldiethylcarbamodithioate, C27H34N4O3S2
• Authors of publication: Liu, Ya-Tong; Kang, Lei; Li, Na-Na; Xing, Zhi-Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 295 - 296
• a: 17.7267 ± 0.0007 Å
• b: 10.5415 ± 0.0005 Å
• c: 14.1637 ± 0.0004 Å
• α: 90°
• β: 91.644 ± 0.003°
• γ: 90°
• Cell volume: 2645.62 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No