Information card for entry 7223466

Structure parameters

• Formula: C31 H19 Br2 N2 O4
• Calculated formula: C31 H18 Br2 N2 O4
• SMILES: Brc1ccc(N2N=C([C@]3(C4C(=O)c5ccccc5C4=O)[C@@]2(O)c2c(C3=O)cccc2)c2ccc(Br)cc2)cc1.Brc1ccc(N2N=C([C@@]3(C4C(=O)c5ccccc5C4=O)[C@]2(O)c2c(C3=O)cccc2)c2ccc(Br)cc2)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: 14.759 ± 0.003 Å
• b: 11.832 ± 0.002 Å
• c: 19.609 ± 0.004 Å
• α: 90°
• β: 128.85 ± 0.003°
• γ: 90°
• Cell volume: 2666.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1667
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No