Information card for entry 7213085

Structure parameters

• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• SMILES: O=C(NC(=C\C(=O)C)/N(C)C)c1ccccc1.O
• 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: 12.638 ± 0.007 Å
• b: 7.998 ± 0.002 Å
• c: 12.968 ± 0.001 Å
• α: 90°
• β: 93.15 ± 0.02°
• γ: 90°
• Cell volume: 1308.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No