Information card for entry 4033007

Structure parameters

• Formula: C14 H10 Br N3 O
• Calculated formula: C14 H10 Br N3 O
• SMILES: Brc1c(cccc1)n1c(=O)c2c(ccc(c2)C)nn1
• Title of publication: Selective Synthesis of 3-Arylbenzo-1,2,3-triazin-4(3H)-ones and 1-Aryl-(1H)-benzo-1,2,3-triazoles from 1,3-Diaryltriazenes through Pd(0) Catalyzed Annulation Reactions.
• Authors of publication: Chandrasekhar, Attoor; Sankararaman, Sethuraman
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11487 - 11493
• a: 15.5352 ± 0.0011 Å
• b: 7.2602 ± 0.0005 Å
• c: 23.4507 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2645 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No