Information card for entry 1508280

Structure parameters

• Formula: C16 H19 N O5 S
• Calculated formula: C16 H19 N O5 S
• SMILES: S(=O)(=O)(N[C@H](CC)[C@]1(OC(=O)O[C@H]1C#C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H](CC)[C@@]1(OC(=O)O[C@@H]1C#C)C)c1ccc(cc1)C
• Title of publication: 3,4-Dihydroxypyrrolidines via modified tandem aza-Payne/hydroamination pathway.
• Authors of publication: Kulshrestha, Aman; Salehi Marzijarani, Nastaran; Dilip Ashtekar, Kumar; Staples, Richard; Borhan, Babak
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3592 - 3595
• a: 7.4553 ± 0.0007 Å
• b: 10.7405 ± 0.001 Å
• c: 11.3712 ± 0.0011 Å
• α: 65.85 ± 0.001°
• β: 86.644 ± 0.001°
• γ: 88.992 ± 0.001°
• Cell volume: 829.4 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No