Information card for entry 7155621

Structure parameters

• Formula: C33 H29 N3 O2 S
• Calculated formula: C33 H29 N3 O2 S
• SMILES: S(=O)(=O)(/N=C\1N(Cc2ccc(cc2)C#N)CC(c2ccccc2)(C=C1)Cc1ccccc1)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: 8.7353 ± 0.0011 Å
• b: 10.2521 ± 0.0013 Å
• c: 15.765 ± 0.002 Å
• α: 101.925 ± 0.006°
• β: 98.258 ± 0.006°
• γ: 93.27 ± 0.005°
• Cell volume: 1361.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1123
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2521
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.782
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No