Information card for entry 4029699

Structure parameters

• Formula: C27 H22 N2 O S
• Calculated formula: C27 H22 N2 O S
• SMILES: c1c2c(cccc2)ccc1\C(=C1/c2c(N(C1=O)C)cccc2)C/C(=C\C#N)SC
• Title of publication: Direct alkenylation of indolin-2-ones by 6-aryl-4-methylthio-2H-pyran-2-one-3-carbonitriles: a novel approach.
• Authors of publication: Kumar, Sandeep; Pratap, Ramendra; Kumar, Abhinav; Kumar, Brijesh; Tandon, Vishnu K.; Ram, Vishnu Ji
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 809 - 817
• a: 10.1246 ± 0.0014 Å
• b: 9.0703 ± 0.0011 Å
• c: 22.641 ± 0.004 Å
• α: 90°
• β: 92.224 ± 0.012°
• γ: 90°
• Cell volume: 2077.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1373
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No