Information card for entry 7157522

Structure parameters

• Formula: C14 H14 Cl N3 O2
• Calculated formula: C14 H14 Cl N3 O2
• SMILES: Clc1ccc(n2nnc(c2C)/C=C/C(=O)OCC)cc1
• Title of publication: Organocatalytic enone-azide [3 + 2]-cycloaddition: synthesis of functionally rich C/N-double vinyl 1,2,3-triazoles.
• Authors of publication: Surendra Reddy, G.; Suresh Kumar, A.; Ramachary, Dhevalapally B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4470 - 4478
• a: 6.5916 ± 0.0013 Å
• b: 4.0692 ± 0.0007 Å
• c: 26.512 ± 0.006 Å
• α: 90°
• β: 94.367 ± 0.009°
• γ: 90°
• Cell volume: 709.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No