Information card for entry 7222289

Structure parameters

• Formula: C16 H16 Cl N O2 S2
• Calculated formula: C16 H15 Cl N O2 S2
• SMILES: Clc1ccc(N2C(=O)C(=C(SCC)SCC)C=CC2=O)cc1
• Title of publication: PBr3-Mediated [5+1]Annulation of alpha-Alkenoyl-alpha-Carbamoyl Ketene-S,S-acetals: Access to Substituted Pyridine-2,6(1H,3H)-diones
• Authors of publication: shi, liping; zhang, qian; gan, fengjiao; Zhang, Rui; ding, yuanli; liu, chun; Dong, Dewen
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.739 ± 0.005 Å
• b: 5.382 ± 0.002 Å
• c: 24.848 ± 0.01 Å
• α: 90°
• β: 103.362 ± 0.006°
• γ: 90°
• Cell volume: 1657.5 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1157
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No