Information card for entry 4031960

Structure parameters

• Formula: C21 H23 N O
• Calculated formula: C21 H23 N O
• SMILES: O=N1=C(c2ccccc2)C(CC1/C(=C/C)c1ccccc1)(C)C
• Title of publication: Synthesis of Isoxazoline/Cyclic Nitrone-Featured Methylenes Using Unsaturated Ketoximes: A Dual Role of TEMPO.
• Authors of publication: Chen, Fei; Yang, Xiu-Long; Wu, Zhi-Wei; Han, Bing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 3042 - 3050
• a: 9.6457 ± 0.0018 Å
• b: 10.255 ± 0.002 Å
• c: 10.4809 ± 0.0019 Å
• α: 114.778 ± 0.019°
• β: 103.217 ± 0.016°
• γ: 93.707 ± 0.016°
• Cell volume: 901.1 ± 0.3 ų
• Cell temperature: 295.42 ± 0.1 K
• Ambient diffraction temperature: 295.42 ± 0.1 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: 0.1005
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No