Information card for entry 2011930

Structure parameters

• Chemical name: O-methyl N-(2,3,4,6-tetra-O-acetyl-β-d-glucopyranosyl)carbamothiate
• Formula: C16 H23 N O10 S
• Calculated formula: C16 H23 N O10 S
• SMILES: S=C(OC)N[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
• Title of publication: <i>O</i>-Ethyl and <i>O</i>-methyl <i>N</i>-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)thiocarbamate
• Authors of publication: Zhang, Shusheng; Wang, Zhongwei; Li, Ming; Jiao, Kui; Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 566 - 568
• a: 7.3543 ± 0.0002 Å
• b: 10.2555 ± 0.0001 Å
• c: 14.0142 ± 0.0004 Å
• α: 90°
• β: 100.684 ± 0.002°
• γ: 90°
• Cell volume: 1038.66 ± 0.04 ų
• Cell temperature: 293 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes