Information card for entry 1554298

Structure parameters

• Chemical name: ZHY7009
• Formula: C26 H39 Cl2 Co N3 O12
• Calculated formula: C26 H39 Cl2 Co N3 O12
• SMILES: [Co]12(OCl(=O)(=O)=O)([OH2])([OH2])[N](c3c(cccc3C(C)C)C(C)C)=C(c3[n]1c(ccc3)C1OC[C@@H]([N]2=1)C(C)(C)C)C.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Nickel-catalyzed enantioselective sequential Nazarov cyclization/decarboxylation
• Authors of publication: Zhang, Heyi; Lu, Zhan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1763
• a: 10.4066 ± 0.0014 Å
• b: 26.417 ± 0.004 Å
• c: 12.0692 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3318 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No