Information card for entry 2006550

Structure parameters

• Chemical name: (±)-(E)-3-(4-hydroxyphenyl)-N-[4-(3-methyl-2,5-dioxo-1- pyrrolidinyl)butyl]-2-propenamide
• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: O=C(NCCCCN1C(=O)C(CC1=O)C)/C=C/c1ccc(O)cc1
• Title of publication: A Putrescine Triamide from <i>Lilium regale</i>
• Authors of publication: Linden, Anthony; Kuehne, Paul; Hesse, Manfred
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1472 - 1475
• a: 16.488 ± 0.007 Å
• b: 18.221 ± 0.003 Å
• c: 11.67 ± 0.008 Å
• α: 90°
• β: 103.76 ± 0.04°
• γ: 90°
• Cell volume: 3405 ± 3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.1559
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections: 1.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No