Information card for entry 4038847

Structure parameters

• Formula: C19 H19 N O S2
• Calculated formula: C19 H19 N O S2
• SMILES: S(C1=C(C(=O)c2ccccc2)CN(CS1)c1ccc(cc1)C)C
• Title of publication: Synthesis of 3,4-Dihydro-2H-1,3-thiazines from α-Enolic Dithioesters and 1,3,5-Triazinanes via a Formal (3 + 3) Annulation Reaction
• Authors of publication: Cheng, Bin; Li, Hui; Hou, Jieping; Zhang, Xinping; He, Yixuan; Sun, Haiyan; Xu, Wei; Wang, Taimin; Zhai, Hongbin
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 9.4553 ± 0.0003 Å
• b: 7.4507 ± 0.0003 Å
• c: 24.9074 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1754.69 ± 0.11 ų
• Cell temperature: 293.77 ± 0.1 K
• Ambient diffraction temperature: 293.77 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No