Information card for entry 1504764

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: [C@@H]1(CC(=C([C@@H](C)N1S(=O)(=O)c1ccc(cc1)C)C(=O)OC)O)c1ccccc1.[C@H]1(CC(=C([C@H](C)N1S(=O)(=O)c1ccc(cc1)C)C(=O)OC)O)c1ccccc1
• 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: 9.802 ± 0.0008 Å
• b: 10.6095 ± 0.0009 Å
• c: 10.8503 ± 0.0009 Å
• α: 88.983 ± 0.002°
• β: 63.266 ± 0.002°
• γ: 89.336 ± 0.002°
• Cell volume: 1007.59 ± 0.15 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No