Information card for entry 7223467

Structure parameters

• Formula: C31 H17 Br2 N2 O3
• Calculated formula: C31 H16 Br2 N2 O3
• SMILES: Brc1ccc(n2nc(c3c2c2c(C(=O)C43C(=O)c3ccccc3C4=O)cccc2)c2c(Br)cccc2)cc1
• Title of publication: Synthesis of a new class of pyrazole embedded spirocyclic scaffolds using magnetically separable Fe3O4@SiO2‒SO3H nanoparticles as recyclable solid acid support
• Authors of publication: Pramanik, Animesh; Kundu, Ashis; Mukherjee, Sayan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 32.432 ± 0.002 Å
• b: 10.9492 ± 0.0008 Å
• c: 15.6699 ± 0.0011 Å
• α: 90°
• β: 113.385 ± 0.002°
• γ: 90°
• Cell volume: 5107.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No