Information card for entry 1506967

Structure parameters

• Formula: C17 H19 N O3 S
• Calculated formula: C17 H19 N O3 S
• SMILES: O(C(C(=O)NC(C)(C)C)c1sccc1)C(=O)c1ccccc1
• Title of publication: Stereochemical control of the Passerini reaction.
• Authors of publication: Andreana, Peter R.; Liu, Chang C.; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4231 - 4233
• a: 15.306 ± 0.003 Å
• b: 11.1614 ± 0.0018 Å
• c: 9.8395 ± 0.0016 Å
• α: 90°
• β: 94.631 ± 0.003°
• γ: 90°
• Cell volume: 1675.5 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No