Information card for entry 7157521

Structure parameters

• Formula: C17 H19 N3 O3
• Calculated formula: C17 H19 N3 O3
• SMILES: O(C(=O)C1=C(c2nnn(c2CC1)c1ccc(OC)cc1)C)CC
• 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: 7.2978 ± 0.0006 Å
• b: 8.2873 ± 0.0008 Å
• c: 14.1639 ± 0.0013 Å
• α: 97.85 ± 0.004°
• β: 94.308 ± 0.003°
• γ: 110.859 ± 0.003°
• Cell volume: 785.86 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No