Information card for entry 4035404

Structure parameters

• Formula: C34 H38 Cl2 N2 O2 Zn
• Calculated formula: C34 H38 Cl2 N2 O2 Zn
• SMILES: [Zn](Cl)(Cl)([NH]1[C@@H](CCC1)C(O)(c1ccccc1)c1ccccc1)[NH]1[C@H](C(O)(c2ccccc2)c2ccccc2)CCC1
• Title of publication: Preparative-Scale Synthesis of Vedejs Chiral DMAP Catalysts.
• Authors of publication: Kinens, Artis; Balkaitis, Simonas; Suna, Edgars
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12449 - 12459
• a: 8.8724 ± 0.0003 Å
• b: 15.4191 ± 0.0005 Å
• c: 11.6823 ± 0.0003 Å
• α: 90°
• β: 101.762 ± 0.0016°
• γ: 90°
• Cell volume: 1564.64 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No