Information card for entry 1504760

Structure parameters

• Formula: C26 H25 N O5 S
• Calculated formula: C26 H25 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H](C(=C(O)C[C@@H]1c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](C(=C(O)C[C@H]1c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(cc1)C
• Title of publication: One-pot synthesis of functionalized piperid-4-ones: a four-component condensation.
• Authors of publication: Clarke, Paul A.; Zaytsev, Andrey V.; Morgan, Tyson W.; Whitwood, Adrian C.; Wilson, Claire
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2877 - 2880
• a: 14.823 ± 0.003 Å
• b: 8.027 ± 0.002 Å
• c: 19.753 ± 0.004 Å
• α: 90°
• β: 107.05 ± 0.004°
• γ: 90°
• Cell volume: 2247 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No