Information card for entry 4512591

Structure parameters

• Formula: C22 H25 N4 O2
• Calculated formula: C22 H24 N4 O2
• SMILES: O1CCN(CCNC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)CC1
• 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: 16.1623 ± 0.0009 Å
• b: 17.5366 ± 0.0011 Å
• c: 13.8202 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3917.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No