Information card for entry 4028898

Structure parameters

• Chemical name: Phenyl 2,4,6-tri-O-acetyl-3-azido-3-deoxy-/b/-D-thiomannopyranoside
• Formula: C18 H21 N3 O7 S
• Calculated formula: C18 H21 N3 O7 S
• SMILES: [C@H]1(Sc2ccccc2)[C@@H](OC(=O)C)[C@@H](N=N#N)[C@H](OC(=O)C)[C@H](O1)COC(=O)C
• Title of publication: Direct stereocontrolled synthesis of 3-amino-3-deoxy-beta-mannopyranosides: importance of the nitrogen protecting group on stereoselectivity.
• Authors of publication: Crich, David; Xu, Huadong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2007
• Journal volume: 72
• Journal issue: 14
• Pages of publication: 5183 - 5192
• a: 9.9355 ± 0.0011 Å
• b: 8.8757 ± 0.0011 Å
• c: 23.088 ± 0.003 Å
• α: 90°
• β: 94.968 ± 0.003°
• γ: 90°
• Cell volume: 2028.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.283
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023976
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No