Information card for entry 1546106

Structure parameters

• Common name: NB-078-023
• Formula: C17 H27 N O3.5
• Calculated formula: C17 H27 N O3.5
• SMILES: O=C([O-])[C@@](c1ccccc1)([C@H]([NH3+])CCCCC)CC=C.O.O.O=C([O-])[C@](c1ccccc1)([C@@H]([NH3+])CCCCC)CC=C.O.O
• Title of publication: Stereoselective Synthesis of Quaternary Pyrrolidine-2,3-diones and β-Amino Acids.
• Authors of publication: Shymanska, Nataliia V.; Pierce, Joshua G.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2961 - 2964
• a: 21.2016 ± 0.0013 Å
• b: 21.2016 ± 0.0013 Å
• c: 7.9468 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3572.1 ± 0.4 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No