Information card for entry 4032181

Structure parameters

• Formula: C19 H18 N2 O5
• Calculated formula: C19 H18 N2 O5
• SMILES: O1C[C@@](N2[C@H]([C@@H]1c1ccccc1)C2)(c1ccc(N(=O)=O)cc1)C(=O)OC.O1C[C@](N2[C@@H]([C@H]1c1ccccc1)C2)(c1ccc(N(=O)=O)cc1)C(=O)OC
• 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: 9.43 ± 0.007 Å
• b: 17.122 ± 0.013 Å
• c: 11.039 ± 0.008 Å
• α: 90°
• β: 102.114 ± 0.008°
• γ: 90°
• Cell volume: 1743 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No