Information card for entry 7150626

Structure parameters

• Formula: C18 H21 Cl2 N3 O Zn
• Calculated formula: C18 H21 Cl2 N3 O Zn
• SMILES: [Zn]1(Cl)(Cl)[N]2[C@@H](C(C)(C)C)COC=2c2ccccc2[N]1=c1cccc[nH]1
• Title of publication: The synthesis of new oxazoline-containing bifunctional catalysts and their application in the addition of diethylzinc to aldehydes
• Authors of publication: Coeffard, Vincent; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1723 - 1734
• a: 10.4417 ± 0.0006 Å
• b: 11.1428 ± 0.0006 Å
• c: 17.018 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1980.04 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0302
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No