Information card for entry 1555591

Structure parameters

• Formula: C45 H52 Cl2 O12 P2
• Calculated formula: C45 H52 Cl2 O12 P2
• SMILES: P1(=O)(O[C@@H](c2ccccc2)CC[C@@H](O1)c1ccccc1)O[C@H]1[C@@H]2OC(C)(O[C@H]2[C@H](OP2(=O)O[C@@H](c3ccccc3)CC[C@@H](O2)c2ccccc2)[C@H]2OC(O[C@@H]12)(C)C)C.ClCCl
• Title of publication: A Chiral Phosphoramidite Reagent for the Synthesis of Inositol Phosphates.
• Authors of publication: Durantie, Estelle; Huwiler, Samuel; Leroux, Jean-Christophe; Castagner, Bastien
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3162 - 3165
• a: 13.3931 ± 0.0004 Å
• b: 9.5262 ± 0.0003 Å
• c: 17.8614 ± 0.0005 Å
• α: 90°
• β: 101.589 ± 0.002°
• γ: 90°
• Cell volume: 2232.4 ± 0.12 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0386
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No