Information card for entry 4026376

Structure parameters

• Formula: C20 H20 Cl N2 O4 P
• Calculated formula: C20 H20 Cl N2 O4 P
• SMILES: P(=O)(OCC)(OCC)c1[nH]nc(c1c1ccc(Cl)cc1)C(=O)c1ccccc1
• Title of publication: Highly Selective Synthesis of Pyrazole and Spiropyrazoline Phosphonates via Base-Assisted Reaction of the Bestmann-Ohira Reagent with Enones
• Authors of publication: Deepti Verma; Shaikh Mobin; Irishi N. N. Namboothiri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4764 - 4770
• a: 9.8119 ± 0.0011 Å
• b: 10.452 ± 0.0012 Å
• c: 11.1999 ± 0.001 Å
• α: 89.691 ± 0.008°
• β: 73.87 ± 0.009°
• γ: 65.588 ± 0.011°
• Cell volume: 996.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No