Information card for entry 7129068

Structure parameters

• Formula: C44 H62 N6 O2 Zn2
• Calculated formula: C44 H62 N6 O2 Zn2
• SMILES: [Zn]1([O]([C@@H](c2cnc(C#CC(C)(C)C)nc2)C(C)C)[Zn]([O]1[C@@H](c1cnc(C#CC(C)(C)C)nc1)C(C)C)([n]1ccccc1)C(C)C)([n]1ccccc1)C(C)C
• Title of publication: Circular dichroism spectroscopy of catalyst preequilibrium in asymmetric autocatalysis of pyrimidyl alkanol.
• Authors of publication: Matsumoto, Arimasa; Tanaka, Ayame; Kaimori, Yoshiyasu; Hara, Natsuki; Mikata, Yuji; Soai, Kenso
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11209 - 11212
• a: 10.0737 ± 0.0012 Å
• b: 19.301 ± 0.002 Å
• c: 23.277 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4525.8 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0506
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No