Information card for entry 7154809

Structure parameters

• Chemical name: (Z)-3-Benzylideneisoindolin-1-one
• Formula: C15 H11 N O
• Calculated formula: C15 H11 N O
• SMILES: C1(=O)c2ccccc2C(=C\c2ccccc2)\N1
• Title of publication: Synthesis of 3-substituted isoindolin-1-ones via a tandem desilylation, cross-coupling, hydroamidation sequence under aqueous phase-transfer conditions.
• Authors of publication: Munoz, Socrates B.; Aloia, Alexandra N.; Moore, Alexander K.; Papp, Attila; Mathew, Thomas; Fustero, Santos; Olah, George A.; Surya Prakash, G. K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 85 - 92
• a: 11.9196 ± 0.0005 Å
• b: 14.6868 ± 0.0007 Å
• c: 6.4 ± 0.0003 Å
• α: 90°
• β: 96.769 ± 0.001°
• γ: 90°
• Cell volume: 1112.58 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0513
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No