Information card for entry 4026910

Structure parameters

• Formula: C16 H13 Cl N4 O2
• Calculated formula: C16 H13 Cl N4 O2
• SMILES: Clc1cccc(N(=O)=O)c1c1n(nnc1C)Cc1ccccc1
• Title of publication: Synthesis and Computational Analysis of Densely Functionalized Triazoles Using o-Nitrophenylalkynes
• Authors of publication: Melissa L. McIntosh; Ryne C. Johnston; Ommidala Pattawong; Bradley O. Ashburn; Michael R. Naffziger; Paul Ha-Yeon Cheong; Rich G. Carter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1101 - 1112
• a: 30.931 ± 0.006 Å
• b: 7.4285 ± 0.0013 Å
• c: 14.506 ± 0.003 Å
• α: 90°
• β: 113.436 ± 0.002°
• γ: 90°
• Cell volume: 3058.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1331
• 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