Information card for entry 1542629

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: O(c1ccc(N2C(=O)c3ccccc3C2C#N)cc1)C
• Title of publication: Approach to Isoindolinones, Isoquinolinones, and THIQs via Lewis Acid-Catalyzed Domino Strecker-Lactamization/Alkylations.
• Authors of publication: Dhanasekaran, Sivasankaran; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 634 - 637
• a: 9.0373 ± 0.0006 Å
• b: 6.9446 ± 0.0005 Å
• c: 20.7426 ± 0.0016 Å
• α: 90°
• β: 100.138 ± 0.004°
• γ: 90°
• Cell volume: 1281.49 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No