Information card for entry 4033475

Structure parameters

• Common name: MCY-328
• Formula: C22 H22 N4 O5
• Calculated formula: C22 H22 N4 O5
• SMILES: c1(ccc(cc1)c1c(C(=O)OC(C)(C)C)nc2c(c3ccccc3n2C)n1)N(=O)=O.O
• 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: 7.0232 ± 0.0009 Å
• b: 8.8151 ± 0.0011 Å
• c: 17.845 ± 0.002 Å
• α: 82.58 ± 0.0011°
• β: 89.993 ± 0.0012°
• γ: 73.8609 ± 0.0012°
• Cell volume: 1051.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No