Information card for entry 4036160

Structure parameters

• Formula: C28 H25 N3 O1.5 S
• Calculated formula: C28 H25 N3 O1.5 S
• SMILES: S1c2ccccc2c2n(nc(Nc3ccccc3)c2)/C1=C/C(=O)c1ccc(cc1C)C.O1CCCC1
• Title of publication: Dual Roles of β-Oxodithioesters in the Copper-Catalyzed Synthesis of Benzo[e]pyrazolo[1,5-c][1,3]thiazine Derivatives.
• Authors of publication: Wen, Li-Rong; Yuan, Wen-Kui; Li, Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4942 - 4949
• a: 15.916 ± 0.002 Å
• b: 11.755 ± 0.003 Å
• c: 25.654 ± 0.005 Å
• α: 90°
• β: 106.285 ± 0.003°
• γ: 90°
• Cell volume: 4607.1 ± 1.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0957
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No