Information card for entry 4033341

Structure parameters

• Formula: C19 H19 Br N O3
• Calculated formula: C19 H20 Br N O3
• SMILES: Brc1ccc(CC2(OOC(C)(C)C)C(=O)Nc3c2cccc3)cc1
• Title of publication: Iron-Catalyzed Batch/Continuous Flow C-H Functionalization Module for the Synthesis of Anticancer Peroxides.
• Authors of publication: Chaudhari, Moreshwar B.; Moorthy, Suresh; Patil, Sohan; Bisht, Girish Singh; Mohamed, Haneef; Basu, Sudipta; Gnanaprakasam, Boopathy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1358 - 1368
• a: 12.9678 ± 0.0015 Å
• b: 8.4769 ± 0.001 Å
• c: 16.4475 ± 0.0019 Å
• α: 90°
• β: 98.602 ± 0.004°
• γ: 90°
• Cell volume: 1787.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No