Information card for entry 2216935

Structure parameters

• Chemical name: 6-[(5-tert-Butyl-2-hydroxyanilino)methylene]cyclohexa-2,4-dienone
• Formula: C17 H19 N O2
• Calculated formula: C17 H19 N O2
• SMILES: [O-]c1c(/C=[NH+]\c2c(O)ccc(c2)C(C)(C)C)cccc1
• Title of publication: 6-[(5-<i>tert</i>-Butyl-2-hydroxyanilino)methylene]cyclohexa-2,4-dienone
• Authors of publication: Böhme, Uwe; Fels, Sabine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o14 - o14
• a: 10.36 ± 0.0004 Å
• b: 9.5756 ± 0.0003 Å
• c: 14.7335 ± 0.0006 Å
• α: 90°
• β: 99.664 ± 0.002°
• γ: 90°
• Cell volume: 1440.87 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes