Information card for entry 7157759

Structure parameters

• Formula: C16 H18 Cl N O6
• Calculated formula: C16 H18 Cl N O6
• SMILES: Clc1cc2[C@H]3N(C)O[C@](Oc2cc1)(C(=O)OCC)[C@@H]3C(=O)OCC.Clc1cc2[C@@H]3N(C)O[C@@](Oc2cc1)(C(=O)OCC)[C@H]3C(=O)OCC
• Title of publication: Intramolecular [3 + 2] nitrone cycloaddition reaction: highly regio and diastereoselective synthesis of bicyclo[3.2.1]octane scaffolds.
• Authors of publication: Bakthadoss, Manickam; Mushaf, Mohammad
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 47
• Pages of publication: 9653 - 9659
• a: 11.042 ± 0.0005 Å
• b: 8.8933 ± 0.0005 Å
• c: 16.9598 ± 0.0012 Å
• α: 90°
• β: 95.377 ± 0.005°
• γ: 90°
• Cell volume: 1658.12 ± 0.17 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0578
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No