Information card for entry 4022046

Structure parameters

• Formula: C23 H21 Cl N O2 P
• Calculated formula: C23 H21 Cl N O2 P
• SMILES: P1(=O)(N(C(=Cc2c1cc(Cl)cc2)c1ccccc1)Cc1ccccc1)OCC
• Title of publication: Synthesis of Phosphaisoquinolin-1-ones by Pd(II)-Catalyzed Cyclization of o-(1-Alkynyl)phenylphosphonamide Monoesters
• Authors of publication: Wei Tang; Yi-Xiang Ding
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8489 - 8492
• a: 8.335 ± 0.003 Å
• b: 11.268 ± 0.004 Å
• c: 11.396 ± 0.004 Å
• α: 71.118 ± 0.007°
• β: 82.086 ± 0.007°
• γ: 85.152 ± 0.007°
• Cell volume: 1002.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No