Information card for entry 4127102

Structure parameters

• Chemical name: methyl (2SR,3SR)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)oxirane- 2-carboxylate
• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: O1[C@H]([C@]1(C(=O)OC)c1ccc(OC)cc1)c1ccc(OC)cc1.O1[C@@H]([C@@]1(C(=O)OC)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Structure and Reactivity of Half-Sandwich Rh(+3) and Ir(+3) Carbene Complexes. Catalytic Metathesis of Azobenzene Derivatives.
• Authors of publication: Tindall, Daniel J.; Werlé, Christophe; Goddard, Richard; Philipps, Petra; Farès, Christophe; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 37.6824 ± 0.0014 Å
• b: 7.8512 ± 0.0014 Å
• c: 11.2312 ± 0.0016 Å
• α: 90°
• β: 105.473 ± 0.009°
• γ: 90°
• Cell volume: 3202.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2735
• Weighted residual factors for all reflections included in the refinement: 0.2854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No