Information card for entry 7106352

Structure parameters

• Formula: C41 H48 Cl2 O14 P2
• Calculated formula: C41 H48 Cl2 O14 P2
• SMILES: P1(=O)(OCC(CO1)(C)C)[C@@]12[C@]3(CC([C@H]3c3ccccc13)(C(=O)OC)C(=O)OC)[C@]13[C@]2(P2(=O)OCC(CO2)(C)C)c2c([C@@H]3C(C1)(C(=O)OC)C(=O)OC)cccc2.ClCCl
• Title of publication: To stay as allene or go further? Synthesis of novel phosphono-heterocycles and polycyclics via propargyl alcohols
• Authors of publication: Venu Srinivas; K. V. Sajna; K. C. Kumara Swamy
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5629
• a: 11.3587 ± 0.0009 Å
• b: 18.503 ± 0.0013 Å
• c: 20.2698 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4260.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No