Information card for entry 4036381

Structure parameters

• Formula: C30 H32 Cl2 Fe N3 O2
• Calculated formula: C30 H32 Cl2 Fe N3 O2
• SMILES: [Fe]12(Cl)(Cl)[N]3=C(OC(C)(C)[C@@H]3C(C)C)c3ccccc3[N]1c1ccccc1C=1OC[C@@H](N21)Cc1ccccc1
• Title of publication: Synthesis of Bis(oxazoline) Ligands Possessing C-5 gem-Disubstitution and Their Application in Asymmetric Friedel-Crafts Alkylations.
• Authors of publication: O'Reilly, Steven; Aylward, Miriam; Keogh-Hansen, Caoimhe; Fitzpatrick, Brian; McManus, Helen A.; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10177 - 10186
• a: 8.4077 ± 0.0001 Å
• b: 17.5482 ± 0.0003 Å
• c: 9.456 ± 0.0002 Å
• α: 90°
• β: 94.439 ± 0.002°
• γ: 90°
• Cell volume: 1390.95 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No