Information card for entry 7110197

Structure parameters

• Formula: C21 H26 N2 O3 S
• Calculated formula: C21 H26 N2 O3 S
• SMILES: S(=O)(=O)(/N=C(N(CC)CC)\C=C\c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: A 1,3-amino group migration route to form acrylamidines
• Authors of publication: Dinesh Pratapsinh Chauhan; Sreejith Jayasree Varma; Arjun Vijeta; Pallavi Banerjee; Pinaki Talukdar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 323
• a: 9.0234 ± 0.0013 Å
• b: 9.3284 ± 0.0013 Å
• c: 12.4285 ± 0.0018 Å
• α: 76.805 ± 0.002°
• β: 86.796 ± 0.002°
• γ: 74.132 ± 0.002°
• Cell volume: 979.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No