Information card for entry 7153467

Structure parameters

• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: c1(=O)cc(c2ccccc2o1)C1=C(C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)c1ccccc1.c1(=O)cc(c2ccccc2o1)C1=C(C(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)c1ccccc1
• Title of publication: Atropisomerisation in sterically hindered α,β-disubstituted cyclopentenones derived from an intermolecular cobalt(0)-mediated Pauson-Khand reaction.
• Authors of publication: Moulton, Benjamin E.; Lynam, Jason M.; Duhme-Klair, Anne-Kathrin; Zheng, Wenxu; Lin, Zhenyang; Fairlamb, Ian J. S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5398 - 5403
• a: 13.6217 ± 0.0008 Å
• b: 12.1491 ± 0.0007 Å
• c: 12.2859 ± 0.0007 Å
• α: 90°
• β: 111.679 ± 0.001°
• γ: 90°
• Cell volume: 1889.4 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No