Information card for entry 1519850

Structure parameters

• Formula: C22 H16 Br N O2
• Calculated formula: C22 H16 Br N O2
• SMILES: c1(ccc(cc1)N1C(CC(=O)c2ccccc2)c2c(C1=O)cccc2)Br
• Title of publication: Unified Approach to Isoindolinones and THIQs via Lewis Acid Catalyzed Domino Mukaiyama-Mannich Lactamization/Alkylations: Application in the Synthesis of (±)-Homolaudanosine.
• Authors of publication: Dhanasekaran, Sivasankaran; Kayet, Anirban; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2780 - 2783
• a: 5.7399 ± 0.0011 Å
• b: 15.532 ± 0.003 Å
• c: 20.365 ± 0.004 Å
• α: 90°
• β: 96.93 ± 0.011°
• γ: 90°
• Cell volume: 1802.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No