Information card for entry 1504762

Structure parameters

• Formula: C23 H27 N O5 S
• Calculated formula: C23 H27 N O5 S
• SMILES: [C@@H]1(C(=C(C[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)O)C(=O)OC)CCC.[C@H]1(C(=C(C[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)O)C(=O)OC)CCC
• 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: 15.5806 ± 0.0008 Å
• b: 10.3641 ± 0.0005 Å
• c: 15.243 ± 0.0008 Å
• α: 90°
• β: 117.34 ± 0.001°
• γ: 90°
• Cell volume: 2186.47 ± 0.19 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No