New 3,4,5-trisubstituted isoxazole derivatives with potential biological properties
Bustos, Carlos; Molins, Elies; Cárcamo, Juan-Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno-Villoslada, Ignacio; Nishide, Hiroyuki; Mesías-Salazar, Angela; Zarate, Ximena; Schott, Eduardo; New J. Chem. 39 (2015) 4295–; doi:10.1039/C4NJ02427C

data_7054664
_publ_section_title
;
 New 3,4,5-trisubstituted isoxazole derivatives with potential biological
 properties
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              4295
_journal_paper_doi               10.1039/C4NJ02427C
_journal_volume                  39
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H10 Br1 N3 O1'
_chemical_formula_sum            'C11 H10 Br N3 O'
_chemical_formula_weight         280.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-11-14T23:22:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-05-17 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.177(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.5334(6)
_cell_length_b                   12.3004(8)
_cell_length_c                   28.098(2)
_cell_measurement_temperature    294(2)
_cell_volume                     4572.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.91
_diffrn_measured_fraction_theta_max 0.91
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50022
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+8.9544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                5333
_reflns_number_total             11446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj02427c2.cif
_cod_data_source_block           str1241
_cod_depositor_comments
'Adding full bibliography for 7054664--7054665.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H10 Br1 N3 O1'
_cod_database_code               7054664