Information card for entry 4033065

Structure parameters

• Chemical name: (Z)-ethyl 3-((methoxycarbonyl)amino)-4-methyl-2-(3-(4-nitrophenyl)- 5-oxoisoxazol-4(5H)-ylidene)-2,3-dihydrothiazole-5-carboxylate compound with methanol (1:1)
• Formula: C19 H20 N4 O9 S
• Calculated formula: C19 H20 N4 O9 S
• SMILES: S1/C(N(C(=C1C(=O)OCC)C)NC(=O)OC)=C1/C(=NOC1=O)c1ccc(cc1)N(=O)=O.OC
• Title of publication: Divergent Approach to Thiazolylidene Derivatives: A Perspective on the Synthesis of a Heterocyclic Skeleton from β-Amidothioamides Reactivity.
• Authors of publication: Santeusanio, Stefania; Majer, Roberta; Perrulli, Francesca Romana; De Crescentini, Lucia; Favi, Gianfranco; Giorgi, Gianluca; Mantellini, Fabio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9773 - 9778
• a: 8.1826 ± 0.0003 Å
• b: 11.3714 ± 0.0006 Å
• c: 12.6284 ± 0.0007 Å
• α: 73.609 ± 0.005°
• β: 85.465 ± 0.004°
• γ: 89.729 ± 0.004°
• Cell volume: 1123.57 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No