Information card for entry 4027924

Structure parameters

• Formula: C15 H21 N O2 S
• Calculated formula: C15 H21 N O2 S
• SMILES: S=C(N1C[C@H]([C@@H]1[C@@H](O)c1ccccc1)O)C(C)(C)C.S=C(N1C[C@@H]([C@H]1[C@H](O)c1ccccc1)O)C(C)(C)C
• Title of publication: α-Lithiation-Electrophile Trapping of N-Thiopivaloylazetidin-3-ol: Stereoselective Synthesis of 2-Substituted 3-Hydroxyazetidines
• Authors of publication: David M. Hodgson; Christopher I. Pearson; Amber L. Thompson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1098 - 1106
• a: 9.2047 ± 0.0001 Å
• b: 12.9635 ± 0.0002 Å
• c: 24.7453 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2952.74 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No