Information card for entry 7161113

Structure parameters

• Formula: C14 H15 N3 O Se
• Calculated formula: C14 H15 N3 O Se
• Title of publication: Construction of 2H-1,4-selenazin-3(4H)-one framework via cyclization of pyrazole derivatives bearing chloroacetamide and selenocyanate fragments
• Authors of publication: Kudryavtseva, Tatiana A.; Kudryavtseva, Ekaterina; Lichitsky, Boris V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 7.8853 ± 0.0003 Å
• b: 7.8504 ± 0.0003 Å
• c: 21.1466 ± 0.0009 Å
• α: 90°
• β: 93.193 ± 0.002°
• γ: 90°
• Cell volume: 1307 ± 0.09 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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: 0.0284
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No