A family of substituted hydrazonoisoxazolones with potential biological properties
Bustos, Carlos; Molins, Elies; Cárcamo, Juan-Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno-Villoslada, Ignacio; Nishide, Hiroyuki; Zarate, Ximena; Schott, Eduardo; New J. Chem. 40 (2016) 2156–; doi:10.1039/C5NJ02604K

data_7055216
_publ_section_title
;
 A family of substituted hydrazonoisoxazolones with potential biological
 properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2156
_journal_paper_doi               10.1039/C5NJ02604K
_journal_volume                  40
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H8 Cl1 N3 O2'
_chemical_formula_sum            'C10 H8 Cl N3 O2'
_chemical_formula_weight         237.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-08-26T17:28:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-04-29 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.77
_cell_angle_beta                 104.53
_cell_angle_gamma                98.06
_cell_formula_units_Z            2
_cell_length_a                   7.642
_cell_length_b                   7.933
_cell_length_c                   9.511
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      5
_cell_measurement_wavelength     0.71073
_cell_volume                     541.945
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.116859
_diffrn_orient_matrix_UB_12      -0.030843
_diffrn_orient_matrix_UB_13      -0.082482
_diffrn_orient_matrix_UB_21      0.069995
_diffrn_orient_matrix_UB_22      0.030963
_diffrn_orient_matrix_UB_23      -0.071203
_diffrn_orient_matrix_UB_31      0.019894
_diffrn_orient_matrix_UB_32      -0.122308
_diffrn_orient_matrix_UB_33      -0.020617
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2605
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0664P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                1252
_reflns_number_total             2605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02604k2.cif
_cod_data_source_block           xv19
_cod_depositor_comments
'Adding full bibliography for 7055215--7055216.cif.'
_cod_original_cell_volume        541.9
_cod_database_code               7055216