Information card for entry 7103266

Structure parameters

• Formula: C12 H15 N O6
• Calculated formula: C12 H15 N O6
• SMILES: C([C@@H]([C@H]1[C@@H](CO[C@H](O1)c1ccccc1)O)O)N(=O)=O
• Title of publication: Stereocontrolled synthesis of fully functionalized D-glucosamine monosaccharides via a domino nitro-Michael/Henry reaction.
• Authors of publication: Adibekian, Alexander; Timmer, Mattie S M; Stallforth, Pierre; van Rijn, Jimmy; Werz, Daniel B; Seeberger, Peter H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3549 - 3551
• a: 5.1511 ± 0.0003 Å
• b: 8.8875 ± 0.0005 Å
• c: 13.8985 ± 0.001 Å
• α: 90°
• β: 95.959 ± 0.003°
• γ: 90°
• Cell volume: 632.84 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No