Information card for entry 8105662

Structure parameters

• Formula: C14 H19 N3 O S
• Calculated formula: C14 H19 N3 O S
• SMILES: C1(=O)c2ccccc2NC(=S)N1CCN(CC)CC
• Title of publication: Crystal structure of 3-(2-diethylaminoethyl)-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C14H19N3OS
• Authors of publication: Liu, Xiao-Xing; Cai, Hong-Xin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 411 - 412
• a: 7.641 ± 0.003 Å
• b: 24.184 ± 0.008 Å
• c: 7.947 ± 0.003 Å
• α: 90°
• β: 111.196 ± 0.005°
• γ: 90°
• Cell volume: 1369.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No