Information card for entry 4024651

Structure parameters

• Formula: C14 H17 N O4 S
• Calculated formula: C14 H16 N O4 S
• SMILES: [C@H]12[C@H](C[C@H](CC1)N2S(=O)(=O)c1ccc(cc1)C)C(=O)O
• Title of publication: Constrained β-Proline Analogues in Organocatalytic Aldol Reactions: The Influence of Acid Geometry
• Authors of publication: Alan Armstrong; Yunas Bhonoah; Andrew J. P. White
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5041 - 5048
• a: 18.1073 ± 0.0002 Å
• b: 7.25478 ± 0.00008 Å
• c: 32.4017 ± 0.0004 Å
• α: 90°
• β: 94.475 ± 0.0012°
• γ: 90°
• Cell volume: 4243.46 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No