Information card for entry 2204943

Structure parameters

• Chemical name: Methyl 3-(dimethylamino)-2-[2-(1-{3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl}- 2-(dimethylamino)vinyloxy)phenyl]acrylate
• Formula: C25 H28 N4 O4 S
• Calculated formula: C25 H28 N4 O4 S
• SMILES: S(C)c1ccc(cc1)c1noc(n1)/C(=C/N(C)C)Oc1ccccc1/C(=C\N(C)C)C(=O)OC
• Title of publication: Methyl 3-(dimethylamino)-2-[2-(1-{3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-(dimethylamino)vinyloxy)phenyl]acrylate
• Authors of publication: Wang, Hai-Bo; Chen, Jia-Hui; Pu, Yue-Qing; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o58 - o59
• a: 8.294 ± 0.0017 Å
• b: 12.654 ± 0.003 Å
• c: 23.601 ± 0.005 Å
• α: 90°
• β: 97.02 ± 0.03°
• γ: 90°
• Cell volume: 2458.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1474
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes