Information card for entry 4036259

Structure parameters

• Formula: C46.5 H37 Cl2 N3 Ni O4.5
• Calculated formula: C46.5 H37 Cl2 N3 Ni O4.5
• SMILES: [Ni]123N(C(=O)C[N]42Cc2ccc5ccccc5c2c2c5ccccc5ccc2C4)c2ccc(Cl)cc2C(=[N]3[C@@H](C(=O)O1)Cc1ccc(Cl)cc1)c1ccccc1.OC.O
• Title of publication: Chemical Dynamic Thermodynamic Resolution and S/R Interconversion of Unprotected Unnatural Tailor-made α-Amino Acids.
• Authors of publication: Wang, Shuni; Zhou, Shengbin; Wang, Jiang; Nian, Yong; Kawashima, Aki; Moriwaki, Hiroki; Aceña, José L; Soloshonok, Vadim A.; Liu, Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 9817 - 9830
• a: 16.1326 ± 0.0013 Å
• b: 19.4409 ± 0.0015 Å
• c: 26.943 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8450.2 ± 1.1 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.1511
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No