Information card for entry 1555163

Structure parameters

• Formula: C16.5 H16 Cl1.5 N2 O3
• Calculated formula: C16.5 H16 Cl1.5 N2 O3
• SMILES: C[C@H]1C[C@@H]2CC3([C@H]1c1ccccc21)C(=O)NC(=O)NC3=O.C(Cl)(Cl)Cl.C[C@@H]1C[C@H]2CC3([C@@H]1c1ccccc21)C(=O)NC(=O)NC3=O
• Title of publication: Lewis Acid Catalyzed Formal Intramolecular [3 + 3] Cross-Cycloaddition of Cyclopropane 1,1-Diesters for Construction of Benzobicyclo[2.2.2]octane Skeletons.
• Authors of publication: Ma, Weiwei; Fang, Jie; Ren, Jun; Wang, Zhongwen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4180 - 4183
• a: 16.298 ± 0.003 Å
• b: 11.852 ± 0.002 Å
• c: 9.939 ± 0.002 Å
• α: 90°
• β: 90.99 ± 0.03°
• γ: 90°
• Cell volume: 1919.6 ± 0.6 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.3265
• Weighted residual factors for all reflections included in the refinement: 0.3439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No