Information card for entry 2016944

Structure parameters

• Chemical name: [(1<i>RS</i>,3<i>RS</i>)-2,2-dimethyl-3- phenylcyclopropyl][(1<i>SR</i>,3<i>SR</i>)-2,2-dimethyl-3- phenylcyclopropyl]methanone
• Formula: C23 H26 O
• Calculated formula: C23 H26 O
• SMILES: O=C([C@@H]1[C@H](C1(C)C)c1ccccc1)[C@H]1[C@@H](C1(C)C)c1ccccc1
• Title of publication: <i>gem</i>-Dimethylcyclopropanation of dibenzylideneacetone using triisopropyl sulfoxonium tetrafluoroborate
• Authors of publication: Edwards, Michael G.; Pugh, David S.; Whitwood, Adrian C.; Taylor, Richard J. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o39 - o41
• a: 5.7287 ± 0.0007 Å
• b: 27.517 ± 0.004 Å
• c: 11.9206 ± 0.0017 Å
• α: 90°
• β: 91.881 ± 0.008°
• γ: 90°
• Cell volume: 1878.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes