Information card for entry 7108121

Structure parameters

• Formula: C20 H16 Cl3 N O3
• Calculated formula: C20 H16 Cl3 N O3
• SMILES: ClC(Cl)(Cl)C(=O)N[C@@H]1CCCC2=CCC3=C([C@H]12)C(=O)c1ccccc1C3=O.ClC(Cl)(Cl)C(=O)N[C@H]1CCCC2=CCC3=C([C@@H]12)C(=O)c1ccccc1C3=O
• Title of publication: Discovery of a multi-bond forming, four-step tandem process: construction of drug-like polycyclic scaffolds
• Authors of publication: Mark W. Grafton; Louis J. Farrugia; Hans Martin Senn; Andrew Sutherland
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7994
• a: 9.2312 ± 0.0003 Å
• b: 9.9744 ± 0.0004 Å
• c: 10.6797 ± 0.0004 Å
• α: 74.0757 ± 0.0016°
• β: 79.2214 ± 0.0018°
• γ: 74.1904 ± 0.0019°
• Cell volume: 903.11 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No