Information card for entry 7106686

Structure parameters

• Formula: C46 H44 N4 Ni O5
• Calculated formula: C46 H44 N4 Ni O5
• SMILES: [Ni]123[N](c4c(C(=[N]2[C@H](C(=O)O1)[C@@H](c1ccccc1)c1c[nH]c2c1cccc2)c1ccccc1)cccc4)C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1.O=C(OCC)C
• Title of publication: Highly diastereo- and enantioselective synthesis of syn-B-substituted tryptophans via asymmetric Michael addition of a chiral equivalent of nucleophilic glycine and sulfonylindoles
• Authors of publication: Jiang Wang; Shengbin Zhou; Daizong Lin; Xiao Ding; Hualiang Jiang; Hong Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8355
• a: 9.5816 ± 0.0005 Å
• b: 12.4509 ± 0.0007 Å
• c: 16.5961 ± 0.0009 Å
• α: 90°
• β: 104.64 ± 0.0007°
• γ: 90°
• Cell volume: 1915.62 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No