Information card for entry 7150684

Structure parameters

• Common name: (E)-Dimethyl 1-benzyl-3-(1,2-dimethoxycarbonylvinylthio)-2- methyl-4-phenyl-1,4-dihydroselenopheno(2,3-b)pyrazine-6,7-dicarboxylate
• Formula: C30 H28 N2 O8 S Se
• Calculated formula: C30 H28 N2 O8 S Se
• SMILES: COC(=O)c1c(C(=O)OC)[se]c2c1n(c(C)c(n2c1ccccc1)S/C(=C/C(=O)OC)C(=O)OC)Cc1ccccc1
• Title of publication: The [3 + 2] cycloaddition reaction of thiazole carbene-derived C-C-Se 1,3-dipoles: a concise and highly efficient strategy for the construction of multifunctional dihydroselenophenes and selenopheno[2,3-b]pyrazines
• Authors of publication: Zhang, Jian-Hong; Cheng, Ying
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3264 - 3270
• a: 8.6334 ± 0.0001 Å
• b: 11.818 ± 0.0002 Å
• c: 15.316 ± 0.0002 Å
• α: 77.339 ± 0.001°
• β: 88.859 ± 0.001°
• γ: 89.677 ± 0.001°
• Cell volume: 1524.38 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No