Information card for entry 7157366

Structure parameters

• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• SMILES: N1C(=O)C(=NC1(C)C)c1ccccc1
• Title of publication: Novel one-pot synthesis of imidazolinones from esters: a concise synthesis of GSK2137305.
• Authors of publication: Xing, Naiguo; Huang, Jiangkun; Wang, Peng; Luo, Lan; Zheng, Shilong; He, Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2175 - 2181
• a: 5.9234 ± 0.001 Å
• b: 9.2189 ± 0.0014 Å
• c: 19.396 ± 0.003 Å
• α: 90°
• β: 92.203 ± 0.004°
• γ: 90°
• Cell volume: 1058.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No