Information card for entry 7154265

Structure parameters

• Formula: C46 H72 B2 Li2 N2 O8 S2
• Calculated formula: C46 H72 B2 Li2 N2 O8 S2
• SMILES: [Li]1([O]([B@](OC(C)C)(c3[n]1c(ccc3)c1[n]2[Li]([O]([B@](OC(C)C)(c2ccc1)c1sccc1)C(C)C)([O]1CCCC1)[O]1CCCC1)c1sccc1)C(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: A novel enantioselective synthesis of 6H-dibenzopyran derivatives by combined palladium/norbornene and cinchona alkaloid catalysis.
• Authors of publication: Xu, Di; Dai, Li; Catellani, Marta; Motti, Elena; Della Ca', Nicola; Zhou, Zhiming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2260 - 2263
• a: 10.418 ± 0.006 Å
• b: 14.443 ± 0.007 Å
• c: 17.001 ± 0.008 Å
• α: 90°
• β: 90.66 ± 0.04°
• γ: 90°
• Cell volume: 2558 ± 2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No