Information card for entry 4032262

Structure parameters

• Formula: C20 H20 N2 O7 S
• Calculated formula: C20 H20 N2 O7 S
• SMILES: S(=O)(=O)(N1[C@@]2([C@@H]([C@H](O[C@@H]2C)c2ccccc2)C1)C(=O)OC)c1ccc(N(=O)=O)cc1
• Title of publication: Fluoride-Mediated Desulfonylative Intramolecular Cyclization to Fused and Bridged Bicyclic Compounds: A Complex Mechanism.
• Authors of publication: Bezanson, Michelle; Tomberg, Anna; Moitessier, Nicolas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2579 - 2588
• a: 9.5297 ± 0.0018 Å
• b: 13.296 ± 0.003 Å
• c: 15.643 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1982.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No