Information card for entry 4035402

Structure parameters

• Formula: C8 H18 Cl2 N2 O2 Zn
• Calculated formula: C8 H18 Cl2 N2 O2 Zn
• SMILES: [Zn](Cl)(Cl)([NH]1CCOCC1)[NH]1CCOCC1
• 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: 8.3177 ± 0.0003 Å
• b: 8.3401 ± 0.0004 Å
• c: 9.539 ± 0.0004 Å
• α: 90.66 ± 0.002°
• β: 103.539 ± 0.0018°
• γ: 100.646 ± 0.002°
• Cell volume: 631.22 ± 0.05 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No