Information card for entry 7111203

Structure parameters

• Formula: C17 H23 F2 O6 P S
• Calculated formula: C17 H23 F2 O6 P S
• SMILES: S(=O)(=O)([C@H]1[C@@H](CC=C[C@@H]1O)C(P(=O)(OCC)OCC)(F)F)c1ccccc1.S(=O)(=O)([C@@H]1[C@H](CC=C[C@H]1O)C(P(=O)(OCC)OCC)(F)F)c1ccccc1
• Title of publication: Towards stable analogues of inositol phosphates: stereoselective syntheses of (α,α-difluoromethyl)phosphonic acid (DFMPA)-containing cyclohexanes
• Authors of publication: Butt, Afshan H.; Kariuki, B. M.; Percy, Jonathan M.; Spencer, Neil S.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 682
• a: 9.9968 ± 0.0006 Å
• b: 16.8039 ± 0.0014 Å
• c: 12.5119 ± 0.0011 Å
• α: 90°
• β: 104.776 ± 0.002°
• γ: 90°
• Cell volume: 2032.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No