Information card for entry 1518261

Structure parameters

• Formula: C18 H16 Br N O2
• Calculated formula: C18 H16 Br N O2
• SMILES: Brc1cc2c(cc1)C(N(C2=O)c1ccc(OC)cc1)CC=C
• Title of publication: A General Catalytic Route to Isoindolinones and Tetrahydroisoquinolines: Application in the Synthesis of (±)-Crispine A.
• Authors of publication: Dhanasekaran, Sivasankaran; Bisai, Vishnumaya; Unhale, Rajshekhar A.; Suneja, Arun; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6068
• a: 7.4367 ± 0.0003 Å
• b: 10.056 ± 0.0005 Å
• c: 20.4018 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.72 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No