Information card for entry 4033095

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: C1(=O)C(C)(C)OC(/C=C/C=C/C)N1OCc1ccccc1
• Title of publication: Synthetic Access to Oxazolidin-4-ones via Elimination/[3+2] Cycloaddition Reaction.
• Authors of publication: Jiang, Shengsheng; Li, Kai; Yan, Jun; Shi, Kuangxi; Zhao, Chengtao; Yang, Limin; Zhong, Guofu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9779 - 9785
• a: 9.9297 ± 0.0006 Å
• b: 20.0787 ± 0.0015 Å
• c: 8.6718 ± 0.0007 Å
• α: 90°
• β: 102.943 ± 0.002°
• γ: 90°
• Cell volume: 1685 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1391
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1497
• 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