Microwave-assisted synthesis of new fluorinated coumarin–pyrimidine hybrids as potent anticancer agents, their DNA cleavage and X-ray crystal studies
Hosamani, Kallappa. M.; Reddy, Dinesh S.; Devarajegowda, Hirihalli. C.; RSC Adv. 5 (2015) 11261–; doi:10.1039/C4RA12222D

data_7219362
_publ_section_title
;
 Microwave-assisted synthesis of new fluorinated coumarin--pyrimidine
 hybrids as potent anticancer agents, their DNA cleavage and X-ray crystal
 studies
;
_journal_issue                   15
_journal_name_full               'RSC Adv.'
_journal_page_first              11261
_journal_paper_doi               10.1039/C4RA12222D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C27 H19 F N2 O2'
_chemical_formula_weight         422.44
_chemical_name_systematic
;
3-(2-(4-fluorobenzyl)-6-p-tolylpyrimidin-4-yl)-2H-chromen-2-one
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccz3q2v
_audit_creation_date             2012-08-20T09:27:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-08-21 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.264(2)
_cell_angle_beta                 90.006(2)
_cell_angle_gamma                93.327(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0072(3)
_cell_length_b                   10.1043(4)
_cell_length_c                   13.2110(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1049.93(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12040
_diffrn_reflns_theta_full        23.64
_diffrn_reflns_theta_max         23.64
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.009(3)
_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   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+0.1338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2458
_reflns_number_total             3127
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra12222d2.cif
_cod_data_source_block           I
_cod_database_code               7219362