Information card for entry 1513787

Structure parameters

• Formula: C23 H23 N3 O6 S
• Calculated formula: C23 H23 N3 O6 S
• SMILES: [C@@H]1([C@]([C@@](CN1S(=O)(=O)c1ccc(cc1)N(=O)=O)(C=C)C)(C#N)C(=O)OCC)c1ccccc1
• Title of publication: Ligand-enabled multiple absolute stereocontrol in metal-catalysed cycloaddition for construction of contiguous all-carbon quaternary stereocentres.
• Authors of publication: Ohmatsu, Kohsuke; Imagawa, Naomichi; Ooi, Takashi
• Journal of publication: Nature chemistry
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 47 - 51
• a: 11.0525 ± 0.0017 Å
• b: 27.518 ± 0.004 Å
• c: 11.4121 ± 0.0017 Å
• α: 90°
• β: 94.477 ± 0.003°
• γ: 90°
• Cell volume: 3460.3 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No