Information card for entry 7106347

Structure parameters

• Formula: C20 H25 Cl3 N O3 P
• Calculated formula: C20 H25 Cl3 N O3 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C1=Cc2ccccc2NC2CCCC=C12.ClC(Cl)Cl
• 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: 10.0813 ± 0.0012 Å
• b: 10.0455 ± 0.0012 Å
• c: 22.053 ± 0.003 Å
• α: 90°
• β: 98.363 ± 0.002°
• γ: 90°
• Cell volume: 2209.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No