Information card for entry 2018851

Structure parameters

• Chemical name: (3<i>Z</i>)-4-(5-<i>tert</i>-Butyl-2-hydroxyanilino)pent-3-en-2-one
• Formula: C15 H21 N O2
• Calculated formula: C15 H21 N O2
• SMILES: Oc1c(N/C(=C\C(=O)C)C)cc(C(C)(C)C)cc1
• Title of publication: An X-ray crystallographic and density functional theory study of (3<i>Z</i>)-4-(5-ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one and (3<i>Z</i>)-4-(5-<i>tert</i>-butyl-2-hydroxyanilino)pent-3-en-2-one
• Authors of publication: Akerman, Kate J.; Munro, Orde Q.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 258 - 262
• a: 12.3617 ± 0.0007 Å
• b: 8.3063 ± 0.0005 Å
• c: 14.1054 ± 0.0008 Å
• α: 90°
• β: 104.114 ± 0.002°
• γ: 90°
• Cell volume: 1404.62 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes