Information card for entry 7152799

Structure parameters

• Formula: C14 H13 Cl N2 O2
• Calculated formula: C14 H13 Cl N2 O2
• SMILES: Clc1ccc(c2nc(c(cc2)C(=O)OCC)N)cc1
• Title of publication: [5C + 1N] Annulation of 2,4-pentadienenitriles with hydroxylamine: a synthetic route to multi-substituted 2-aminopyridines.
• Authors of publication: Xin, Xiaoqing; Huang, Peng; Xiang, Dexuan; Zhang, Rui; Zhao, Fengyu; Zhang, Ning; Dong, Dewen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1001 - 1006
• a: 15.501 ± 0.003 Å
• b: 15.08 ± 0.003 Å
• c: 11.907 ± 0.003 Å
• α: 90°
• β: 102.794 ± 0.003°
• γ: 90°
• Cell volume: 2714.2 ± 1 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: 0.0858
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No