Information card for entry 4029977

Structure parameters

• Common name: trp030514
• Chemical name: trp030514
• Formula: C20 H24 N O3
• Calculated formula: C20 H24 N O3
• SMILES: C1(=O)C(=C[C](C=C1C(C)(C)C)c1ccc(cc1)N(=O)=O)C(C)(C)C
• Title of publication: Preparation, structural characterization, and thermochemistry of an isolable 4-arylphenoxyl radical.
• Authors of publication: Porter, Thomas R.; Kaminsky, Werner; Mayer, James M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9451 - 9454
• a: 12.0741 ± 0.0008 Å
• b: 13.1671 ± 0.0008 Å
• c: 22.1093 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3515 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No