Information card for entry 4032608

Structure parameters

• Formula: C25 H23 Br2 N3 O4
• Calculated formula: C25 H23 Br2 N3 O4
• SMILES: Brc1ccc2[nH]c3c(cc(NCCCC)c(c3c2c1)C(=O)OCC)c1cc(Br)ccc1N(=O)=O
• Title of publication: One-Pot Synthesis of Functionalized Carbazoles via a CAN-Catalyzed Multicomponent Process Comprising a C-H Activation Step.
• Authors of publication: González, Juan F; Rocchi, Damiano; Tejero, Tomás; Merino, Pedro; Menéndez, J Carlos
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7492 - 7502
• a: 24.9098 ± 0.0006 Å
• b: 14.0779 ± 0.0004 Å
• c: 14.5291 ± 0.0003 Å
• α: 90°
• β: 103.643 ± 0.002°
• γ: 90°
• Cell volume: 4951.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No