Information card for entry 1554301

Structure parameters

• Chemical name: zhy8105
• Formula: C26 H41 Cl2 Fe N3 O12
• Calculated formula: C26 H41 Cl2 Fe N3 O12
• SMILES: [Fe]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: 10.3081 ± 0.0003 Å
• b: 11.98 ± 0.0002 Å
• c: 26.1548 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3229.88 ± 0.12 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0535
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No