Information card for entry 2230415

Structure parameters

• Chemical name: (<i>Z</i>)-4-(2,5-Di-<i>tert</i>-butylanilino)pent-3-en-2-one
• Formula: C19 H29 N O
• Calculated formula: C19 H29 N O
• SMILES: O=C(/C=C(\Nc1c(ccc(c1)C(C)(C)C)C(C)(C)C)C)C
• Title of publication: (<i>Z</i>)-4-(2,5-Di-<i>tert</i>-butylanilino)pent-3-en-2-one
• Authors of publication: Pastrán, Jesús; Ramírez, Andrea; Agrifoglio, Giuseppe; Linden, Anthony; Dorta, Romano
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1405 - o1406
• a: 23.7759 ± 0.0005 Å
• b: 9.0517 ± 0.0002 Å
• c: 19.376 ± 0.0004 Å
• α: 90°
• β: 120.631 ± 0.0011°
• γ: 90°
• Cell volume: 3588.11 ± 0.14 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes