Information card for entry 4022658

Structure parameters

• Formula: C15 H18 F2 O4
• Calculated formula: C15 H18 F2 O4
• SMILES: O[C@]12O[C@H]([C@H](O)[C@H](OCc3ccccc3)C1(F)F)CCC2.O[C@@]12O[C@@H]([C@@H](O)[C@@H](OCc3ccccc3)C1(F)F)CCC2
• Title of publication: Total Syntheses of Conformationally Locked Difluorinated Pentopyranose Analogues and a Pentopyranosyl Phosphate Mimetic
• Authors of publication: Jonathan A. L. Miles; Lisa Mitchell; Jonathan M. Percy; Kuldip Singh; E. Uneyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1575 - 1587
• a: 15.5415 ± 0.0019 Å
• b: 6.6332 ± 0.0008 Å
• c: 13.9404 ± 0.0017 Å
• α: 90°
• β: 106.126 ± 0.002°
• γ: 90°
• Cell volume: 1380.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.105
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No