Synthesis, antimalarial activity, and target binding of dibenzazepine-tethered isoxazolines
Vinay Kumar, Koravangala S.; Lingaraju, Gejjalagere S.; Bommegowda, Yadaganahalli K.; Vinayaka, Ajjampura C.; Bhat, Pritesh; Pradeepa Kumara, Challanayakanahally S.; Rangappa, Kanchugarakoppal S.; Gowda, D. Channe; Sadashiva, Maralinganadoddi P.; RSC Advances 5 (2015) 90408–; doi:10.1039/C5RA17926B

data_7235985
_publ_section_title
;
 Synthesis, antimalarial activity, and target binding of
 dibenzazepine-tethered isoxazolines
;
_journal_issue                   110
_journal_name_full               'RSC Advances'
_journal_page_first              90408
_journal_paper_doi               10.1039/C5RA17926B
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C24 H18 Br N2 O'
_chemical_formula_weight         430.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.233(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.750(2)
_cell_length_b                   6.8019(9)
_cell_length_c                   15.436(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1963.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7767
_diffrn_reflns_theta_full        63.90
_diffrn_reflns_theta_max         63.90
_diffrn_reflns_theta_min         4.73
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.6015
_exptl_absorpt_correction_T_min  0.5474
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+6.2860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                2457
_reflns_number_total             3069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra17926b2.cif
_cod_data_source_block           lo3
_cod_original_cell_volume        1963.2(4)
_cod_database_code               7235985