Information card for entry 4119570

Structure parameters

• Formula: C35 H30 Fe N4 O4
• Calculated formula: C35 H30 Fe N4 O4
• SMILES: [Fe]123([O]=C(O1)C)(n1c(c4c(c1=CC1OC[C@H]([N]3=1)c1ccccc1)cccc4)=CC1OC[C@H]([N]2=1)c1ccccc1)[n]1ccccc1
• Title of publication: Enantioselective Iron-Catalyzed Azidation of β-Keto Esters and Oxindoles
• Authors of publication: Qing-Hai Deng; Tim Bleith; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5356 - 5359
• a: 9.06579 ± 0.00011 Å
• b: 10.63399 ± 0.00013 Å
• c: 30.8521 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2974.31 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No