Information card for entry 1504148

Structure parameters

• Formula: C22 H18 Cl2 O
• Calculated formula: C22 H18 Cl2 O
• SMILES: Clc1ccc(C2=C(C(=O)[C@H]3[C@@H]4CC[C@H]([C@@H]23)C4)c2ccc(Cl)cc2)cc1
• Title of publication: Asymmetric intermolecular Pauson-Khand reaction of symmetrically substituted alkynes.
• Authors of publication: Ji, Yining; Riera, Antoni; Verdaguer, Xavier
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4346 - 4349
• a: 10.5484 ± 0.0005 Å
• b: 8.7351 ± 0.0004 Å
• c: 10.6236 ± 0.0006 Å
• α: 90°
• β: 114.794 ± 0.001°
• γ: 90°
• Cell volume: 888.64 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No