Information card for entry 7063183

Structure parameters

• Formula: C26 H21 N3 O Se
• Calculated formula: C26 H21 N3 O Se
• SMILES: [Se](c1ccccc1)c1c2nc(c3ccccc3)cc(n2nc1C)c1ccc(OC)cc1
• Title of publication: I2-Catalyzed three-component synthesis of 3-selenylated pyrazolo[1,5-a]pyrimidines
• Authors of publication: Choudhuri, Tathagata; Paul, Suvam; Sikdar, Papiya; Das, Sourav; Sawant, Sanghapal D.; Bagdi, Avik Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 21
• Pages of publication: 9480 - 9485
• a: 15.8116 ± 0.0009 Å
• b: 7.3706 ± 0.0004 Å
• c: 20.2225 ± 0.0011 Å
• α: 90°
• β: 111.506 ± 0.002°
• γ: 90°
• Cell volume: 2192.7 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0535
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No