Information card for entry 4038930

Structure parameters

• Formula: C19 H18 Cl N S2
• Calculated formula: C19 H18 Cl N S2
• Title of publication: Dithiane Induced [3+2] Cycloaddition Tactic for the Convergent Synthesis of Dihydropyrrole and Pyrrole Derivatives.
• Authors of publication: Jia, Hongbin; Min, Deng; Guo, Tianyun; Wu, Mingzhong; Wang, Xiaolei; Liu, Jian; Tang, Shouchu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.3387 ± 0.0005 Å
• b: 15.7767 ± 0.0005 Å
• c: 11.6622 ± 0.0006 Å
• α: 90°
• β: 115.548 ± 0.006°
• γ: 90°
• Cell volume: 1716.24 ± 0.16 ų
• Cell temperature: 292.76 ± 0.1 K
• Ambient diffraction temperature: 292.76 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No