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_7204042
_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_moiety         'C12 H9 Cl2 N O3 '
_chemical_formula_sum            'C12 H9 Cl2 N O3'
_chemical_formula_weight         286.11
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.131(4)
_cell_length_b                   25.771(4)
_cell_length_c                   8.699(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      7.4
_cell_measurement_theta_min      3.8
_cell_volume                     2495.4(13)
_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
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00362
_diffrn_orient_matrix_UB_12      -0.02366
_diffrn_orient_matrix_UB_13      0.09100
_diffrn_orient_matrix_UB_21      -0.01501
_diffrn_orient_matrix_UB_22      -0.03047
_diffrn_orient_matrix_UB_23      -0.06855
_diffrn_orient_matrix_UB_31      0.08850
_diffrn_orient_matrix_UB_32      -0.00420
_diffrn_orient_matrix_UB_33      -0.01535
_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  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2635
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        -2.94
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.950
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         994
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                994
_reflns_number_total             2633
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b008081k.txt
_cod_data_source_block           '[C12H9Cl2NO3]'
_cod_original_cell_volume        2495.4(10)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C12 H9 Cl2 N O3 '
_cod_database_code               7204042