Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studies.
da Silva, Daniel Leite; Silva Terra, Bruna; Ribeiro Lage, Mateus; Lúcia Tasca Góis Ruiz, Ana; Capeletti da Silva, Cameron; Ernesto de Carvalho, João; Walkimar de Mesquita Carneiro, José; Terra Martins, Felipe; Antonio Fernades, Sergio; de Fátima, Ângelo; Organic & biomolecular chemistry 13 (2015) 3280–3287; doi:10.1039/c4ob02611j

data_7154296
_publ_section_title
;
 Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and
 QSAR studies.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3280
_journal_page_last               3287
_journal_paper_doi               10.1039/c4ob02611j
_journal_volume                  13
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C25 H21 F O2'
_chemical_formula_weight         372.42
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_creation_date             2014-04-30T15:15:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-05-14 deposited with the CCDC.
2015-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.58(2)
_cell_angle_beta                 94.51(2)
_cell_angle_gamma                94.85(5)
_cell_formula_units_Z            2
_cell_length_a                   6.0244(4)
_cell_length_b                   11.8440(9)
_cell_length_c                   13.2700(13)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    150(2)
_cell_volume                     938.26(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0462308
_diffrn_orient_matrix_UB_12      -0.0447253
_diffrn_orient_matrix_UB_13      -0.0243547
_diffrn_orient_matrix_UB_21      -0.141594
_diffrn_orient_matrix_UB_22      0.0024223
_diffrn_orient_matrix_UB_23      0.0286698
_diffrn_orient_matrix_UB_31      -0.0759266
_diffrn_orient_matrix_UB_32      0.038171
_diffrn_orient_matrix_UB_33      -0.0399986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6497
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1702P)^2^+0.4928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                3042
_reflns_number_total             3497
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ob02611j3.cif
_cod_data_source_block           Xna02
_cod_depositor_comments          'Adding full bibliography for 7154296.cif.'
_cod_original_cell_volume        938.27(16)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C25 H21 F1 O2'
_cod_database_code               7154296