Information card for entry 1543826

Structure parameters

• Formula: C14 H18 N O5 P
• Calculated formula: C14 H18 N O5 P
• SMILES: P(=O)(OC)(OC)c1c(n(OC)c(=O)c2ccc(cc12)C)C
• Title of publication: Ir(III)-Catalyzed Carbenoid Functionalization of Benzamides: Synthesis of N-Methoxyisoquinolinediones and N-Methoxyisoquinolinones.
• Authors of publication: Phatake, Ravindra S.; Patel, Pitambar; Ramana, Chepuri V.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2828 - 2831
• a: 8.0151 ± 0.0006 Å
• b: 9.9592 ± 0.0008 Å
• c: 10.3467 ± 0.0008 Å
• α: 69.516 ± 0.004°
• β: 72.945 ± 0.004°
• γ: 89.454 ± 0.004°
• Cell volume: 735.66 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No