Information card for entry 1513788

Structure parameters

• Formula: C28 H25 N3 O6 S
• Calculated formula: C28 H25 N3 O6 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@](C#N)([C@](c2ccccc2)(C=C)C1)C(=O)OCC)c1ccccc1)c1ccc(cc1)N(=O)=O
• 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: 7.704 ± 0.002 Å
• b: 12.588 ± 0.003 Å
• c: 26.614 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2581 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No