Information card for entry 1540621

Structure parameters

• Formula: C14 H11 Br N4 O
• Calculated formula: C14 H11 Br N4 O
• SMILES: Brc1ccc(cc1)c1nn(nn1)COc1ccccc1
• Title of publication: Bu4NI Catalyzed C-N Bond Formation via Cross-Dehydrogenative Coupling of Aryl Ethers (Csp3-H) and Tetrazoles (N-H).
• Authors of publication: Rajamanickam, Suresh; Majji, Ganesh; Santra, Sourav Kumar; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5586 - 5589
• a: 14.7522 ± 0.0008 Å
• b: 13.9738 ± 0.0008 Å
• c: 6.7673 ± 0.0004 Å
• α: 90°
• β: 100.152 ± 0.004°
• γ: 90°
• Cell volume: 1373.2 ± 0.14 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: 0.0678
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No