CuFe2O4 nanoparticles as a highly efficient and magnetically recoverable catalyst for the synthesis of medicinally privileged spiropyrimidine scaffolds
Dandia, Anshu; Jain, Anuj K.; Sharma, Sonam; RSC Advances 3 (2013) 2924–; doi:10.1039/c2ra22477a

data_7238776
_publ_section_title
;
 CuFe2O4 nanoparticles as a highly efficient and magnetically recoverable
 catalyst for the synthesis of medicinally privileged spiropyrimidine
 scaffolds
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              2924
_journal_paper_doi               10.1039/c2ra22477a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C23 H24 F2 N2 O3'
_chemical_formula_sum            'C23 H24 F2 N2 O3'
_chemical_formula_weight         414.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.561(4)
_cell_angle_beta                 84.861(3)
_cell_angle_gamma                89.129(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8519(4)
_cell_length_b                   11.3138(8)
_cell_length_c                   15.5758(11)
_cell_measurement_reflns_used    7741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.628
_cell_measurement_theta_min      5.062
_cell_volume                     998.94(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17863
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+0.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                3538
_reflns_number_total             4894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22477a.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        998.95(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238776