Information card for entry 1554299

Structure parameters

• Chemical name: ZHY7163
• Formula: C26 H39 Cl2 N3 Ni O12
• Calculated formula: C26 H39 Cl2 N3 Ni O12
• SMILES: [Ni]12(OCl(=O)(=O)=O)([OH2])([OH2])[N](=C(c3[n]1c(ccc3)C1OC[C@@H]([N]2=1)C(C)(C)C)C)c1c(cccc1C(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: 10.3907 ± 0.0009 Å
• b: 11.9429 ± 0.0011 Å
• c: 26.537 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3293.1 ± 0.6 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: 0.128
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No