Information card for entry 7213084

Structure parameters

• Formula: C18 H21 N3 O2 S
• Calculated formula: C18 H21 N3 O2 S
• SMILES: S(=O)(=O)(N=C(N=C(N(C)C)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: N-Thio- and N-selenophenacylamidines: electrophilic activation as a route to some 1-hetero-3-aza-4-dimethylaminobuta-1,3-dienes
• Authors of publication: Manh, Gabriel T.; Purseigle, Franck; Dubreuil, Didier; Pradère, Jean Paul; Guingant, André; Danion-Bougot, Renée; Danion, Daniel; Toupet, Loic
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 2821
• a: 8.032 ± 0.003 Å
• b: 13.044 ± 0.002 Å
• c: 17.604 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1844.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No