Information card for entry 4512592

Structure parameters

• Formula: C18 H27 N3 O S
• Calculated formula: C18 H27 N3 O S
• SMILES: S=C1N(CCCC)C(=O)C(N1)(NCC(C)C)Cc1ccccc1
• Title of publication: Unprecedented one-pot chemocontrolled entry to thioxoimidazolidinones and aminoimidazolones: synthesis of kinase inhibitor leucettamine B.
• Authors of publication: Selvaraju, Manikandan; Sun, Chung-Ming
• Journal of publication: ACS combinatorial science
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 182 - 189
• a: 13.1619 ± 0.0006 Å
• b: 11.2406 ± 0.0004 Å
• c: 25.1656 ± 0.0012 Å
• α: 90°
• β: 101.799 ± 0.002°
• γ: 90°
• Cell volume: 3644.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No