Information card for entry 1508279

Structure parameters

• Formula: C20 H19 N O5 S
• Calculated formula: C20 H19 N O5 S
• SMILES: S(=O)(=O)(N1C(=C)[C@H]2OC(=O)O[C@]2([C@@H]1c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=C)[C@@H]2OC(=O)O[C@@]2([C@H]1c1ccccc1)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: 7.6654 ± 0.0007 Å
• b: 10.4255 ± 0.001 Å
• c: 13.244 ± 0.0018 Å
• α: 105.244 ± 0.001°
• β: 98.44 ± 0.001°
• γ: 110.152 ± 0.001°
• Cell volume: 925.15 ± 0.18 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: 0.0757
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No