Information card for entry 8101893

Structure parameters

• Chemical name: diethyl 2-(4,5-dihydroxy-2-methylsulfanyl-3,4,5,6-tetrahydro- 4H-thiopyranyl)-difluoromethylphosphonate
• Formula: C11 H21 F2 O5 P S2
• Calculated formula: C11 H21 F2 O5 P S2
• SMILES: S([C@]1(SC[C@H](O)[C@H](O)C1)C(P(=O)(OCC)OCC)(F)F)C.S([C@@]1(SC[C@@H](O)[C@@H](O)C1)C(P(=O)(OCC)OCC)(F)F)C
• Title of publication: Crystal structure of diethyl 2-(4,5-dihydroxy-2-methyl-sulfanyl-3,4,5,6- tetrahydro-4H-thiopyranyl)difluoro-methylphosphonate, C~11~H~21~F~2~O~5~PS~2~, a thioglycoside analogue bearing a difluorophosphonate group
• Authors of publication: Pfund, E.; Barbey, C.; Lequeux, T.; Navaza, A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 629 - 630
• a: 7.607 ± 0.0015 Å
• b: 7.711 ± 0.0015 Å
• c: 26.981 ± 0.005 Å
• α: 90°
• β: 97.19 ± 0.03°
• γ: 90°
• Cell volume: 1570.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No