Information card for entry 1550419

Structure parameters

• Common name: Methyl (S)-1-(3,3-bis(4-chlorophenyl)allyl) -2-oxo-1,2-dihydronaphthalene-1-carboxylate
• Formula: C27 H20 Cl2 O3
• Calculated formula: C27 H20 Cl2 O3
• SMILES: Clc1ccc(C(=C\C[C@@]2(c3ccccc3C=CC2=O)C(=O)OC)\c2ccc(Cl)cc2)cc1
• Title of publication: Enantioselecive [1,3] O-to-C rearrangement: Dearomatization of alkyl 2-allyloxy/benzyloxy-1/3-naphthoates catalyzed by a chiral π–Cu(II) complex
• Authors of publication: Yao, Lu; Ishihara, Kazuaki
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.6102 ± 0.0008 Å
• b: 10.7051 ± 0.0011 Å
• c: 27.326 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2226.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0275
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No