Information card for entry 7155623

Structure parameters

• Formula: C25 H28 N2 O2 S
• Calculated formula: C25 H28 N2 O2 S
• SMILES: S(=O)(=O)(/N=C1/N2CC=C(C1C/C=C/CCCC2)c1ccccc1)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: 9.0423 ± 0.0004 Å
• b: 10.9846 ± 0.0005 Å
• c: 11.4374 ± 0.0005 Å
• α: 91.995 ± 0.002°
• β: 100.164 ± 0.002°
• γ: 103.818 ± 0.002°
• Cell volume: 1082.32 ± 0.08 ų
• Cell temperature: 0 ± 2 K
• Ambient diffraction temperature: 0 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.689
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No