Information card for entry 7150029

Structure parameters

• Formula: C27 H20 O S
• Calculated formula: C27 H20 O S
• SMILES: S1C2(c3ccccc3Oc3ccccc23)[C@@]21c1c3ccccc3ccc1C[C@@H]2C
• Title of publication: New procedure for the preparation of highly sterically hindered alkenes using a hypervalent iodine reagent.
• Authors of publication: ter Wiel, Matthijs K. J.; Vicario, Javier; Davey, Stephen G.; Meetsma, Auke; Feringa, Ben L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 28 - 30
• a: 6.4273 ± 0.0003 Å
• b: 15.6636 ± 0.0008 Å
• c: 18.992 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.01 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No