Information card for entry 4024443

Structure parameters

• Formula: C12 H17 N O5 S
• Calculated formula: C12 H17 N O5 S
• SMILES: C1[C@H]([C@@H]([C@H](CO)N1S(=O)(=O)c1ccc(cc1)C)O)O
• Title of publication: Regioselective Reductive Cleavage of Bis-benzylidene Acetal: Stereoselective Synthesis of Anticancer Agent OGT2378 and Glycosidase Inhibitor 1,4-Dideoxy-1,4-imino-l-xylitol
• Authors of publication: Appu Aravind; Muthukumar Gomathi Sankar; Babu Varghese; Sundarababu Baskaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2858 - 2861
• a: 12.651 ± 0.003 Å
• b: 5.5009 ± 0.0011 Å
• c: 19.408 ± 0.004 Å
• α: 90°
• β: 92.321 ± 0.016°
• γ: 90°
• Cell volume: 1349.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No