Information card for entry 7106350

Structure parameters

• Formula: C26 H26 N O2 P
• Calculated formula: C26 H26 N O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C1=Cc2ccccc2N[C@@H]2CCCC[C@]12O.P(=O)(c1ccccc1)(c1ccccc1)C1=Cc2ccccc2N[C@H]2CCCC[C@@]12O
• 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: 8.973 ± 0.004 Å
• b: 15.48 ± 0.006 Å
• c: 17.629 ± 0.006 Å
• α: 90°
• β: 117.171 ± 0.016°
• γ: 90°
• Cell volume: 2178.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No