Information card for entry 1517915

Structure parameters

• Formula: C13 H12 Br N3 O
• Calculated formula: C13 H12 Br N3 O
• SMILES: Brc1ccc(cc1)Cn1cc(/C=C/C(=O)C)nn1
• Title of publication: Conversion of 2-Furylcarbinols with Alkyl or Aryl Azides to Highly Functionalized 1,2,3-Triazoles via Cascade Formal [3 + 2] Cycloaddition/Ring-Opening.
• Authors of publication: Guo, Jiawei; Yu, Binxun; Wang, Ya-Nan; Duan, Dongyu; Ren, Li-Li; Gao, Ziwei; Gou, Jing
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5088 - 5091
• a: 8.6857 ± 0.0004 Å
• b: 5.5312 ± 0.0003 Å
• c: 26.9976 ± 0.0015 Å
• α: 90°
• β: 95.174 ± 0.005°
• γ: 90°
• Cell volume: 1291.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1277
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No