Information card for entry 1555727

Structure parameters

• Formula: C18 H21 N3 O7 S
• Calculated formula: C18 H21 N3 O7 S
• SMILES: S([C@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1N=N#N)COC(=O)C)c1ccccc1
• Title of publication: Scalable Synthesis of Anomerically Pure Orthogonal-Protected GlcN3 and GalN3 from d-Glucosamine.
• Authors of publication: Glibstrup, Emil; Pedersen, Christian Marcus
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4424 - 4427
• a: 10.5129 ± 0.0006 Å
• b: 8.026 ± 0.0005 Å
• c: 12.3315 ± 0.0007 Å
• α: 90°
• β: 99.836 ± 0.002°
• γ: 90°
• Cell volume: 1025.19 ± 0.1 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No