Electrochemical and yeast-catalysed ring-opening of isoxazoles in the synthesis of analogues of the herbicide Grasp ®
Easton, Christopher J.; Heath, Graham A.; Hughes, C. Merrîcc M.; Lee, Connie K. Y.; Savage, G. Paul; Simpson, Gregory W.; Tiekink, Edward R. T.; Vuckovic, George J.; Webster, Richard D.; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1168–; doi:10.1039/b008081k

data_7204043
_publ_section_title
;
 Electrochemical and yeast-catalysed ring-opening of isoxazoles in the
 synthesis of analogues of the herbicide Grasp&#x200A;&#x00AE;
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1168
_journal_paper_doi               10.1039/b008081k
_journal_year                    2001
_chemical_formula_sum            'C12 H9 Cl2 N O3'
_chemical_formula_weight         286.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.092(4)
_cell_length_b                   8.212(5)
_cell_length_c                   21.719(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      12.6
_cell_volume                     2509.8(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR88 (Burla, et. al. 1989)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00540
_diffrn_orient_matrix_UB_12      -0.11670
_diffrn_orient_matrix_UB_13      0.01249
_diffrn_orient_matrix_UB_21      -0.00405
_diffrn_orient_matrix_UB_22      0.03407
_diffrn_orient_matrix_UB_23      0.04399
_diffrn_orient_matrix_UB_31      -0.07074
_diffrn_orient_matrix_UB_32      0.00695
_diffrn_orient_matrix_UB_33      -0.00594
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4987
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        4.72
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                2090
_reflns_number_total             4785
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b008081k.txt
_cod_data_source_block           '[C12H9Cl2NO3]_2'
_cod_original_cell_volume        2509.7(14)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C12 H9 Cl2 N O3 '
_cod_database_code               7204043