Information card for entry 4037199

Structure parameters

• Formula: C15 H13 N O
• Calculated formula: C15 H13 N O
• SMILES: N1C(=O)c2ccccc2C1Cc1ccccc1
• Title of publication: Synthesis of Isoindolinones by Pd-Catalyzed Coupling between N-Methoxybenzamide and Styrene Derivatives.
• Authors of publication: Xia, Changkun; White, Andrew J. P.; Hii, King Kuok Mimi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7931 - 7938
• a: 12.6365 ± 0.0008 Å
• b: 8.5132 ± 0.0004 Å
• c: 12.1579 ± 0.0008 Å
• α: 90°
• β: 116.664 ± 0.008°
• γ: 90°
• Cell volume: 1168.82 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No