Information card for entry 7250227

Structure parameters

• Formula: C10 H7 Br N4 O
• Calculated formula: C10 H7 Br N4 O
• Title of publication: Catalyst-free synthesis of 1,2,3-triazole-N-oxide derivatives using tert-butyl nitrite: a novel strategy and synthetic applications
• Authors of publication: Perumal, Karuppaiah; Shanthi, Markabandhu; Hemamalini, Vijayakumar; Shankar, Bhaskaran; Ramesh, Subburethinam
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 10574 - 10581
• a: 12.7279 ± 0.0005 Å
• b: 11.0272 ± 0.0005 Å
• c: 7.6786 ± 0.0004 Å
• α: 90°
• β: 95.347 ± 0.004°
• γ: 90°
• Cell volume: 1073.03 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0539
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No