Information card for entry 7155620

Structure parameters

• Formula: C38 H34 N2 O2 S
• Calculated formula: C38 H34 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(N(Cc1ccccc1)Cc1ccccc1)\C=C(\c1ccccc1)C1c2c(cccc2)C1)c1ccc(cc1)C
• Title of publication: Intramolecular cascade rearrangements of enynamine derived ketenimines: Access to acyclic and cyclic amidines
• Authors of publication: Chauhan, Dinesh Pratapsinh; Varma, Sreejith Jayasree J.; Gudem, Mahesh; Panigrahi, Nihar; Singh, Khushboo; Hazra, Anirban; Talukdar, Pinaki
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 12.375 ± 0.004 Å
• b: 17.958 ± 0.007 Å
• c: 14.179 ± 0.006 Å
• α: 90°
• β: 91.594 ± 0.01°
• γ: 90°
• Cell volume: 3150 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2279
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No