Information card for entry 7248911

Structure parameters

• Chemical name: (Z)-N-(5-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene)prop-2-en-1-aminium bromide
• Formula: C12 H14 Br N3 S
• Calculated formula: C12 H14 Br N3 S
• Title of publication: Convenient synthesis and X-ray determination of 2-amino-6H-1,3,4-thiadiazin-3-ium bromides endowed with antiproliferative activity
• Authors of publication: Tawfeek, Hendawy N.; Abdelmoez, Alshaimaa; Dahlous, Kholood A.; Youssif, Bahaa G. M.; Bräse, Stefan; Rissanen, Kari; Nieger, Martin; El-Sheref, Essmat M.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 17866 - 17876
• a: 7.4414 ± 0.0003 Å
• b: 18.2272 ± 0.0007 Å
• c: 19.6573 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2666.24 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No