Information card for entry 4026417

Structure parameters

• Formula: C20 H18 O S
• Calculated formula: C20 H18 O S
• SMILES: c1c(ccs1)C1=C(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1
• Title of publication: Regiochemistry in Cobalt-Mediated Intermolecular Pauson-Khand Reactions of Unsymmetrical Internal Heteroaromatic Alkynes with Norbornene
• Authors of publication: Benjamin E. Moulton; Adrian C. Whitwood; Anne K. Duhme-Klair; Jason M. Lynam; Ian J. S. Fairlamb
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5320 - 5334
• a: 9.0201 ± 0.0005 Å
• b: 9.6539 ± 0.0006 Å
• c: 9.7094 ± 0.0006 Å
• α: 90°
• β: 115.065 ± 0.001°
• γ: 90°
• Cell volume: 765.86 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No