Information card for entry 4303925

Structure parameters

• Formula: C10 H9 N O3
• Calculated formula: C10 H9 N O3
• SMILES: O=C1NC(c2c1cccc2)C(=O)OC
• Title of publication: Functionalization of Methyl (R)-Phenylglycinate Through Orthopalladation: C-Hal, C-O, C-N, and C-C Bond Coupling
• Authors of publication: Sonia Nieto; Palmira Arnau; Elena Serrano; Rafael Navarro; Tatiana Soler; Carlos Cativiela; Esteban P. Urriolabeitia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11963 - 11975
• a: 5.9865 ± 0.0002 Å
• b: 7.4403 ± 0.0004 Å
• c: 10.3211 ± 0.0006 Å
• α: 95.711 ± 0.005°
• β: 93.853 ± 0.004°
• γ: 101.686 ± 0.004°
• Cell volume: 446.15 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No