Information card for entry 4033476

Structure parameters

• Common name: MCY-589
• Formula: C23 H16 Br N3
• Calculated formula: C23 H16 Br N3
• SMILES: Brc1ccc(cc1)c1c(c2ccccc2)nc2c(c3ccccc3n2C)n1
• Title of publication: Regioselective Synthesis of Indolopyrazines through a Sequential Rhodium-Catalyzed Formal [3+3] Cycloaddition and Aromatization Reaction of Diazoindolinimines with Azirines.
• Authors of publication: Baek, Yonghyeon; Maeng, Chanyoung; Kim, Hyunseok; Lee, Phil Ho
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2349 - 2360
• a: 10.1674 ± 0.0002 Å
• b: 15.1172 ± 0.0004 Å
• c: 12.4673 ± 0.0003 Å
• α: 90°
• β: 107.441 ± 0.0013°
• γ: 90°
• Cell volume: 1828.16 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No