Information card for entry 1504270

Structure parameters

• Formula: C27 H24.26 Cl2.74 F N2 Ni O4
• Calculated formula: C27 H24.261 Cl2.739 F N2 Ni O4
• SMILES: [Ni]123Oc4ccccc4C=[N]2[C@@H]([C@]([N]3=c2c(cccc2)O1)(C(=O)OCC)C)c1ccc(F)cc1.C(Cl)(Cl)Cl
• Title of publication: Stereospecific synthesis of alpha-substituted syn-alpha,beta-diamino acids by the diaza-Cope rearrangement.
• Authors of publication: Kim, Hyunwoo; Chin, Jik
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5258 - 5260
• a: 10.9019 ± 0.0009 Å
• b: 13.4448 ± 0.0011 Å
• c: 18.6462 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2733 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1221
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No